REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b30_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVSIDAKFK AHGKKYLGTI GDQYTLTKNT KNPAIIKADF GQLTPENSMK DATA SEQUENCE WDATEPNRGQ FTFSGSDYLV NFAQSNGKLI RGHTLVWHSQ LPGWVSSITD DATA SEQUENCE KNTLISVLKN HITTVMTRYK GKIYAWDVLN EIFNEDGSLR NSVFYNVIGE DATA SEQUENCE DYVRIAFETA RSVDPNAKLY INDYNLDSAG YSKVNGMVSH VKKWLAAGIP DATA SEQUENCE IDGIGSQTHL GAGAGSAVAG ALNALASAGT KEIAITELDI AGASSTDYVN DATA SEQUENCE VVNAcLNQAK cVGITVWGVA DPDSWRSSSS PLLFDGNYNP KAAYNAIANA DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.841 19.000 -0.266 0.000 0.831 3 S N 0.161 115.880 115.700 0.031 0.000 2.370 3 S HA -0.051 4.419 4.470 0.000 0.000 0.226 3 S C 0.835 175.467 174.600 0.054 0.000 1.033 3 S CA 2.047 60.269 58.200 0.036 0.000 1.011 3 S CB -0.223 62.994 63.200 0.028 0.000 0.852 3 S HN 1.057 nan 8.310 nan 0.000 0.457 4 V N 2.112 122.080 119.914 0.090 0.000 2.432 4 V HA 0.393 4.513 4.120 0.000 0.000 0.275 4 V C 0.100 176.284 176.094 0.151 0.000 1.043 4 V CA -0.488 61.871 62.300 0.098 0.000 0.925 4 V CB 1.237 33.114 31.823 0.089 0.000 0.985 4 V HN 0.336 nan 8.190 nan 0.000 0.466 5 S N 5.050 120.800 115.700 0.083 0.000 2.430 5 S HA 0.310 4.780 4.470 0.000 0.000 0.289 5 S C 1.221 175.819 174.600 -0.003 0.000 1.143 5 S CA -0.754 57.483 58.200 0.060 0.000 1.067 5 S CB 0.362 63.578 63.200 0.028 0.000 0.964 5 S HN 0.630 nan 8.310 nan 0.000 0.485 6 I N 2.322 122.834 120.570 -0.097 0.000 2.493 6 I HA 0.014 4.184 4.170 0.000 0.000 0.254 6 I C 1.794 177.872 176.117 -0.066 0.000 1.160 6 I CA 1.491 62.669 61.300 -0.203 0.000 1.445 6 I CB -0.384 37.328 38.000 -0.480 0.000 1.086 6 I HN 0.609 nan 8.210 nan 0.000 0.433 7 D N 1.947 122.324 120.400 -0.038 0.000 2.117 7 D HA -0.159 4.481 4.640 0.000 0.000 0.198 7 D C 2.244 178.621 176.300 0.128 0.000 0.982 7 D CA 1.788 55.844 54.000 0.093 0.000 0.828 7 D CB 0.085 40.944 40.800 0.097 0.000 0.967 7 D HN 0.412 nan 8.370 nan 0.000 0.464 8 A N 0.583 123.448 122.820 0.074 0.000 1.877 8 A HA -0.176 4.144 4.320 0.000 0.000 0.216 8 A C 2.134 179.775 177.584 0.094 0.000 1.186 8 A CA 1.429 53.508 52.037 0.070 0.000 0.620 8 A CB -0.459 18.567 19.000 0.043 0.000 0.822 8 A HN 0.158 nan 8.150 nan 0.000 0.443 9 K N -1.492 118.970 120.400 0.104 0.000 2.148 9 K HA -0.081 4.240 4.320 0.000 0.000 0.204 9 K C 1.752 178.539 176.600 0.313 0.000 1.050 9 K CA 1.049 57.430 56.287 0.156 0.000 0.942 9 K CB -0.417 32.150 32.500 0.110 0.000 0.724 9 K HN 0.490 nan 8.250 nan 0.000 0.446 10 F N 2.660 122.646 119.950 0.061 0.000 2.113 10 F HA -0.085 4.442 4.527 0.000 0.000 0.297 10 F C 2.025 177.872 175.800 0.078 0.000 1.103 10 F CA 1.246 59.275 58.000 0.049 0.000 1.248 10 F CB -0.106 38.881 39.000 -0.022 0.000 0.999 10 F HN -0.122 nan 8.300 nan 0.000 0.475 11 K N -0.213 120.264 120.400 0.128 0.000 2.147 11 K HA -0.122 4.198 4.320 0.000 0.000 0.205 11 K C 2.143 178.735 176.600 -0.013 0.000 1.049 11 K CA 1.078 57.369 56.287 0.006 0.000 0.936 11 K CB -0.448 32.078 32.500 0.043 0.000 0.722 11 K HN 0.265 nan 8.250 nan 0.000 0.446 12 A N 0.870 123.705 122.820 0.025 0.000 2.070 12 A HA -0.153 4.167 4.320 0.000 0.000 0.220 12 A C 1.264 178.763 177.584 -0.141 0.000 1.159 12 A CA 1.142 53.147 52.037 -0.054 0.000 0.656 12 A CB -0.492 18.467 19.000 -0.067 0.000 0.800 12 A HN 0.333 nan 8.150 nan 0.000 0.453 13 H N -1.449 117.560 119.070 -0.102 0.000 2.524 13 H HA 0.244 4.800 4.556 0.000 0.000 0.280 13 H C 1.579 176.802 175.328 -0.175 0.000 1.018 13 H CA 0.555 56.525 56.048 -0.129 0.000 1.165 13 H CB 0.189 29.865 29.762 -0.143 0.000 1.411 13 H HN 0.636 nan 8.280 nan 0.000 0.569 14 G N 1.284 110.033 108.800 -0.085 0.000 2.175 14 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 14 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 14 G C 0.238 175.033 174.900 -0.174 0.000 0.982 14 G CA -0.325 44.712 45.100 -0.106 0.000 0.641 14 G HN 0.099 nan 8.290 nan 0.000 0.527 15 K N 0.495 120.707 120.400 -0.314 0.000 2.154 15 K HA 0.439 4.759 4.320 0.000 0.000 0.264 15 K C 1.363 177.802 176.600 -0.268 0.000 1.008 15 K CA -0.390 55.629 56.287 -0.447 0.000 0.937 15 K CB 0.996 32.842 32.500 -1.090 0.000 1.002 15 K HN 0.256 nan 8.250 nan 0.000 0.469 16 K N 0.621 120.870 120.400 -0.252 0.000 2.116 16 K HA -0.074 4.246 4.320 0.000 0.000 0.203 16 K C 0.068 176.685 176.600 0.027 0.000 1.052 16 K CA 1.280 57.496 56.287 -0.119 0.000 0.952 16 K CB -0.015 32.419 32.500 -0.110 0.000 0.729 16 K HN 0.642 nan 8.250 nan 0.000 0.446 17 Y N -3.089 117.230 120.300 0.032 0.000 2.774 17 Y HA 0.487 5.037 4.550 0.000 0.000 0.346 17 Y C -1.876 174.218 175.900 0.322 0.000 1.222 17 Y CA -1.546 56.630 58.100 0.127 0.000 1.088 17 Y CB 0.974 39.447 38.460 0.020 0.000 1.354 17 Y HN -0.226 nan 8.280 nan 0.000 0.455 18 L N 2.254 123.762 121.223 0.474 0.000 2.471 18 L HA 0.848 5.188 4.340 0.000 0.000 0.263 18 L C -0.344 176.833 176.870 0.512 0.000 0.985 18 L CA -0.205 54.843 54.840 0.347 0.000 0.868 18 L CB 1.189 43.290 42.059 0.069 0.000 1.203 18 L HN 1.135 nan 8.230 nan 0.000 0.429 19 G N 1.197 110.314 108.800 0.529 0.000 3.075 19 G HA2 0.704 4.665 3.960 0.000 0.000 0.253 19 G HA3 0.704 4.665 3.960 0.000 0.000 0.253 19 G C -0.982 173.937 174.900 0.031 0.000 1.353 19 G CA -0.133 45.172 45.100 0.341 0.000 1.051 19 G HN 0.418 nan 8.290 nan 0.000 0.553 20 T N -1.770 112.627 114.554 -0.261 0.000 2.612 20 T HA 0.575 4.925 4.350 0.000 0.000 0.296 20 T C -1.092 173.376 174.700 -0.387 0.000 1.148 20 T CA -0.201 61.607 62.100 -0.486 0.000 1.077 20 T CB 0.914 69.112 68.868 -1.116 0.000 1.591 20 T HN 0.910 nan 8.240 nan 0.000 0.479 21 I N -1.490 118.791 120.570 -0.481 0.000 3.067 21 I HA 1.000 5.170 4.170 0.000 0.000 0.312 21 I C -0.021 175.850 176.117 -0.411 0.000 1.073 21 I CA -0.980 60.012 61.300 -0.514 0.000 1.016 21 I CB 1.843 39.300 38.000 -0.905 0.000 1.227 21 I HN 0.886 nan 8.210 nan 0.000 0.456 22 G N 1.017 109.608 108.800 -0.347 0.000 2.495 22 G HA2 0.551 4.511 3.960 0.000 0.000 0.294 22 G HA3 0.551 4.511 3.960 0.000 0.000 0.294 22 G C -2.307 172.483 174.900 -0.182 0.000 1.397 22 G CA -0.288 44.650 45.100 -0.270 0.000 0.790 22 G HN 0.748 nan 8.290 nan 0.000 0.486 23 D N -1.971 118.348 120.400 -0.135 0.000 2.808 23 D HA 0.173 4.813 4.640 0.000 0.000 0.294 23 D C 1.006 177.275 176.300 -0.050 0.000 1.278 23 D CA -0.570 53.406 54.000 -0.039 0.000 0.756 23 D CB 1.762 42.556 40.800 -0.012 0.000 1.271 23 D HN 0.427 nan 8.370 nan 0.000 0.425 24 Q N -0.073 119.682 119.800 -0.075 0.000 2.118 24 Q HA -0.275 4.066 4.340 0.000 0.000 0.211 24 Q C 1.747 177.650 176.000 -0.162 0.000 0.998 24 Q CA 2.085 57.704 55.803 -0.306 0.000 0.872 24 Q CB -0.268 28.157 28.738 -0.522 0.000 0.925 24 Q HN 0.547 nan 8.270 nan 0.000 0.414 25 Y N 0.729 120.929 120.300 -0.167 0.000 2.070 25 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 25 Y C 2.494 178.325 175.900 -0.115 0.000 1.148 25 Y CA 2.416 60.442 58.100 -0.123 0.000 1.125 25 Y CB -1.009 37.402 38.460 -0.081 0.000 0.975 25 Y HN 0.362 nan 8.280 nan 0.000 0.492 26 T N -1.420 112.921 114.554 -0.355 0.000 2.962 26 T HA -0.131 4.220 4.350 0.000 0.000 0.270 26 T C 1.851 176.339 174.700 -0.354 0.000 1.088 26 T CA 1.490 63.330 62.100 -0.432 0.000 1.127 26 T CB -0.769 67.954 68.868 -0.241 0.000 0.883 26 T HN 0.406 nan 8.240 nan 0.000 0.493 27 L N 1.599 122.637 121.223 -0.308 0.000 2.492 27 L HA 0.151 4.491 4.340 0.000 0.000 0.223 27 L C 2.481 179.210 176.870 -0.235 0.000 1.132 27 L CA 1.223 55.858 54.840 -0.342 0.000 0.850 27 L CB -0.218 41.582 42.059 -0.431 0.000 0.966 27 L HN 0.555 nan 8.230 nan 0.000 0.454 28 T N -5.284 109.136 114.554 -0.224 0.000 3.058 28 T HA 0.047 4.398 4.350 0.000 0.000 0.278 28 T C 1.474 176.051 174.700 -0.205 0.000 0.974 28 T CA -0.313 61.692 62.100 -0.158 0.000 0.893 28 T CB 0.115 68.926 68.868 -0.094 0.000 1.138 28 T HN 0.247 nan 8.240 nan 0.000 0.529 29 K N 2.346 122.535 120.400 -0.351 0.000 2.280 29 K HA -0.017 4.303 4.320 0.000 0.000 0.202 29 K C 0.615 177.052 176.600 -0.272 0.000 1.047 29 K CA 1.206 57.273 56.287 -0.367 0.000 0.942 29 K CB -0.380 31.712 32.500 -0.680 0.000 0.739 29 K HN 0.606 nan 8.250 nan 0.000 0.457 30 N N -1.349 117.173 118.700 -0.296 0.000 3.179 30 N HA -0.011 4.729 4.740 0.000 0.000 0.250 30 N C 0.198 175.565 175.510 -0.238 0.000 1.507 30 N CA -0.242 52.641 53.050 -0.278 0.000 0.883 30 N CB 0.853 39.093 38.487 -0.413 0.000 1.435 30 N HN -0.075 nan 8.380 nan 0.000 0.532 31 T N -2.992 111.445 114.554 -0.194 0.000 3.009 31 T HA 0.135 4.485 4.350 0.000 0.000 0.258 31 T C 1.188 175.804 174.700 -0.141 0.000 1.063 31 T CA 0.779 62.800 62.100 -0.132 0.000 1.139 31 T CB -0.147 68.670 68.868 -0.085 0.000 0.890 31 T HN 0.468 nan 8.240 nan 0.000 0.471 32 K N 1.117 121.396 120.400 -0.201 0.000 2.097 32 K HA -0.015 4.305 4.320 0.000 0.000 0.205 32 K C 2.387 178.893 176.600 -0.157 0.000 1.050 32 K CA 1.328 57.521 56.287 -0.156 0.000 0.938 32 K CB -0.222 32.203 32.500 -0.124 0.000 0.718 32 K HN 0.272 nan 8.250 nan 0.000 0.442 33 N N 0.424 118.973 118.700 -0.252 0.000 2.058 33 N HA -0.108 4.632 4.740 0.000 0.000 0.191 33 N C -1.218 174.209 175.510 -0.139 0.000 1.037 33 N CA 1.447 54.399 53.050 -0.162 0.000 0.848 33 N CB -0.534 37.836 38.487 -0.195 0.000 1.021 33 N HN 0.026 nan 8.380 nan 0.000 0.422 34 P HA -0.050 nan 4.420 nan 0.000 0.219 34 P C 0.706 178.040 177.300 0.057 0.000 1.150 34 P CA 1.319 64.392 63.100 -0.044 0.000 0.814 34 P CB -0.061 31.626 31.700 -0.022 0.000 0.787 35 A N 0.060 122.880 122.820 0.000 0.000 1.930 35 A HA -0.117 4.203 4.320 0.000 0.000 0.217 35 A C 2.345 179.928 177.584 -0.001 0.000 1.175 35 A CA 1.169 53.211 52.037 0.008 0.000 0.627 35 A CB -1.478 17.511 19.000 -0.018 0.000 0.815 35 A HN 0.116 nan 8.150 nan 0.000 0.443 36 I N -0.466 120.071 120.570 -0.055 0.000 2.252 36 I HA -0.223 3.947 4.170 0.000 0.000 0.245 36 I C 2.261 178.419 176.117 0.068 0.000 1.102 36 I CA 1.123 62.360 61.300 -0.106 0.000 1.385 36 I CB -0.275 37.487 38.000 -0.397 0.000 1.064 36 I HN 0.289 nan 8.210 nan 0.000 0.414 37 I N 0.692 121.323 120.570 0.102 0.000 2.208 37 I HA -0.313 3.857 4.170 0.000 0.000 0.245 37 I C 2.480 178.734 176.117 0.229 0.000 1.097 37 I CA 1.565 62.998 61.300 0.222 0.000 1.363 37 I CB -0.343 37.717 38.000 0.100 0.000 1.051 37 I HN 0.165 nan 8.210 nan 0.000 0.413 38 K N 0.537 121.036 120.400 0.165 0.000 2.097 38 K HA -0.075 4.245 4.320 0.000 0.000 0.205 38 K C 2.170 178.809 176.600 0.066 0.000 1.050 38 K CA 1.403 57.751 56.287 0.101 0.000 0.938 38 K CB -0.116 32.421 32.500 0.062 0.000 0.718 38 K HN 0.314 nan 8.250 nan 0.000 0.442 39 A N 1.329 124.182 122.820 0.056 0.000 1.935 39 A HA -0.081 4.240 4.320 0.000 0.000 0.214 39 A C 1.262 178.856 177.584 0.017 0.000 1.178 39 A CA 1.239 53.294 52.037 0.030 0.000 0.640 39 A CB 0.116 19.127 19.000 0.018 0.000 0.825 39 A HN 0.140 nan 8.150 nan 0.000 0.447 40 D N -2.004 118.387 120.400 -0.015 0.000 2.407 40 D HA 0.253 4.893 4.640 0.000 0.000 0.208 40 D C -0.686 175.390 176.300 -0.373 0.000 1.083 40 D CA 0.207 54.107 54.000 -0.166 0.000 0.844 40 D CB 0.374 41.048 40.800 -0.210 0.000 0.967 40 D HN 0.352 nan 8.370 nan 0.000 0.506 41 F N -0.180 119.832 119.950 0.103 0.000 2.546 41 F HA 0.532 5.059 4.527 0.000 0.000 0.320 41 F C 1.365 177.210 175.800 0.075 0.000 1.076 41 F CA -0.967 57.092 58.000 0.097 0.000 0.928 41 F CB 2.394 41.435 39.000 0.069 0.000 1.189 41 F HN -0.211 nan 8.300 nan 0.000 0.465 42 G N 0.523 109.492 108.800 0.282 0.000 3.377 42 G HA2 0.211 4.171 3.960 0.000 0.000 0.257 42 G HA3 0.211 4.171 3.960 0.000 0.000 0.257 42 G C -0.439 174.508 174.900 0.079 0.000 1.038 42 G CA 0.088 45.287 45.100 0.165 0.000 0.809 42 G HN 0.403 nan 8.290 nan 0.000 0.526 43 Q N 0.146 119.978 119.800 0.052 0.000 2.435 43 Q HA 0.552 4.893 4.340 0.000 0.000 0.282 43 Q C -2.222 173.701 176.000 -0.129 0.000 1.020 43 Q CA -0.533 55.174 55.803 -0.160 0.000 0.820 43 Q CB 2.058 30.462 28.738 -0.555 0.000 1.436 43 Q HN 0.114 nan 8.270 nan 0.000 0.395 44 L N 1.423 122.539 121.223 -0.178 0.000 2.431 44 L HA 0.597 4.937 4.340 0.000 0.000 0.266 44 L C -0.763 175.986 176.870 -0.202 0.000 0.978 44 L CA -0.563 54.175 54.840 -0.169 0.000 0.822 44 L CB 2.710 44.708 42.059 -0.100 0.000 1.310 44 L HN 0.633 nan 8.230 nan 0.000 0.409 45 T N 3.216 117.641 114.554 -0.216 0.000 2.824 45 T HA 0.412 4.762 4.350 0.000 0.000 0.282 45 T C -2.701 171.875 174.700 -0.207 0.000 0.993 45 T CA -1.272 60.715 62.100 -0.189 0.000 0.967 45 T CB 1.909 70.695 68.868 -0.136 0.000 0.960 45 T HN 0.290 nan 8.240 nan 0.000 0.441 46 P HA 0.146 nan 4.420 nan 0.000 0.271 46 P C 0.561 177.833 177.300 -0.047 0.000 1.226 46 P CA -0.002 63.055 63.100 -0.071 0.000 0.765 46 P CB 1.169 32.871 31.700 0.005 0.000 0.835 47 E N 3.652 123.761 120.200 -0.152 0.000 2.110 47 E HA -0.191 4.159 4.350 0.000 0.000 0.193 47 E C 0.770 177.458 176.600 0.147 0.000 0.988 47 E CA 1.232 57.538 56.400 -0.157 0.000 0.804 47 E CB 0.207 29.744 29.700 -0.273 0.000 0.745 47 E HN 0.416 nan 8.360 nan 0.000 0.458 48 N N -1.705 117.084 118.700 0.149 0.000 1.983 48 N HA -0.048 4.692 4.740 0.000 0.000 0.234 48 N C 1.368 177.003 175.510 0.209 0.000 1.339 48 N CA 0.780 53.960 53.050 0.216 0.000 0.826 48 N CB 0.404 38.995 38.487 0.173 0.000 1.156 48 N HN 0.060 nan 8.380 nan 0.000 0.468 49 S N 0.508 116.309 115.700 0.168 0.000 2.440 49 S HA 0.001 4.471 4.470 0.000 0.000 0.238 49 S C 1.611 176.359 174.600 0.246 0.000 1.010 49 S CA 0.843 59.153 58.200 0.184 0.000 0.972 49 S CB -0.188 63.106 63.200 0.156 0.000 0.774 49 S HN 0.210 nan 8.310 nan 0.000 0.501 50 M N 0.321 120.082 119.600 0.268 0.000 2.371 50 M HA 0.270 4.750 4.480 0.000 0.000 0.246 50 M C 0.085 176.602 176.300 0.362 0.000 1.103 50 M CA 0.001 55.506 55.300 0.343 0.000 1.010 50 M CB 0.273 33.075 32.600 0.336 0.000 1.457 50 M HN 0.158 nan 8.290 nan 0.000 0.486 51 K N 0.070 120.671 120.400 0.334 0.000 2.180 51 K HA -0.054 4.266 4.320 0.000 0.000 0.251 51 K C 0.689 177.531 176.600 0.404 0.000 1.014 51 K CA -0.440 56.068 56.287 0.368 0.000 0.913 51 K CB 0.848 33.577 32.500 0.381 0.000 1.008 51 K HN 0.164 nan 8.250 nan 0.000 0.490 52 W N 3.372 124.805 121.300 0.221 0.000 2.318 52 W HA -0.240 4.420 4.660 0.000 0.000 0.313 52 W C 1.400 177.966 176.519 0.078 0.000 1.221 52 W CA 2.480 59.888 57.345 0.105 0.000 1.266 52 W CB -0.456 28.914 29.460 -0.150 0.000 1.150 52 W HN 0.834 nan 8.180 nan 0.000 0.496 53 D N -0.302 120.298 120.400 0.333 0.000 2.178 53 D HA -0.156 4.484 4.640 0.000 0.000 0.201 53 D C 1.806 178.220 176.300 0.189 0.000 0.980 53 D CA 1.799 55.921 54.000 0.204 0.000 0.842 53 D CB -1.067 39.788 40.800 0.093 0.000 0.948 53 D HN 0.119 nan 8.370 nan 0.000 0.472 54 A N 0.068 123.009 122.820 0.202 0.000 2.147 54 A HA 0.116 4.436 4.320 0.000 0.000 0.211 54 A C 2.147 179.807 177.584 0.127 0.000 1.160 54 A CA 1.227 53.358 52.037 0.157 0.000 0.781 54 A CB -0.268 18.833 19.000 0.169 0.000 0.842 54 A HN 0.416 nan 8.150 nan 0.000 0.475 55 T N -3.609 111.039 114.554 0.158 0.000 3.034 55 T HA 0.203 4.553 4.350 0.000 0.000 0.248 55 T C 0.667 175.314 174.700 -0.089 0.000 1.040 55 T CA 0.708 62.825 62.100 0.029 0.000 1.107 55 T CB 0.077 69.067 68.868 0.203 0.000 0.932 55 T HN 0.328 nan 8.240 nan 0.000 0.474 56 E N 2.167 122.391 120.200 0.041 0.000 3.386 56 E HA 0.244 4.594 4.350 0.000 0.000 0.236 56 E C -2.095 174.679 176.600 0.290 0.000 1.227 56 E CA -2.074 54.255 56.400 -0.120 0.000 0.970 56 E CB 1.487 31.042 29.700 -0.241 0.000 1.343 56 E HN 0.152 nan 8.360 nan 0.000 0.397 57 P HA -0.120 nan 4.420 nan 0.000 0.219 57 P C -0.268 177.174 177.300 0.236 0.000 1.146 57 P CA 0.852 64.087 63.100 0.225 0.000 0.808 57 P CB 0.352 32.103 31.700 0.085 0.000 0.779 58 N N -0.381 118.287 118.700 -0.053 0.000 2.229 58 N HA 0.182 4.922 4.740 0.000 0.000 0.298 58 N C -0.421 174.549 175.510 -0.899 0.000 1.114 58 N CA -0.813 51.947 53.050 -0.483 0.000 0.776 58 N CB 1.793 40.095 38.487 -0.307 0.000 1.501 58 N HN -0.124 nan 8.380 nan 0.000 0.474 59 R N 0.368 119.874 120.500 -1.657 0.000 2.488 59 R HA 0.073 4.413 4.340 0.000 0.000 0.317 59 R C 1.031 176.937 176.300 -0.657 0.000 0.941 59 R CA 1.551 56.684 56.100 -1.611 0.000 1.076 59 R CB -0.659 28.881 30.300 -1.267 0.000 0.917 59 R HN 0.881 nan 8.270 nan 0.000 0.407 60 G N 3.201 111.740 108.800 -0.435 0.000 2.168 60 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 60 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 60 G C -0.228 174.605 174.900 -0.112 0.000 0.977 60 G CA 0.454 45.474 45.100 -0.134 0.000 0.659 60 G HN 0.633 nan 8.290 nan 0.000 0.533 61 Q N -0.356 119.246 119.800 -0.330 0.000 2.381 61 Q HA 0.619 4.959 4.340 0.000 0.000 0.263 61 Q C -0.728 175.096 176.000 -0.294 0.000 1.030 61 Q CA -0.612 55.090 55.803 -0.168 0.000 0.772 61 Q CB 0.961 29.610 28.738 -0.149 0.000 1.232 61 Q HN 0.259 nan 8.270 nan 0.000 0.476 62 F N 1.141 121.027 119.950 -0.105 0.000 2.399 62 F HA 0.394 4.921 4.527 0.000 0.000 0.334 62 F C 0.758 176.352 175.800 -0.342 0.000 1.097 62 F CA -0.616 57.201 58.000 -0.305 0.000 1.076 62 F CB 1.673 40.419 39.000 -0.424 0.000 1.162 62 F HN 0.255 nan 8.300 nan 0.000 0.495 63 T N -0.319 114.044 114.554 -0.318 0.000 2.934 63 T HA 0.430 4.780 4.350 0.000 0.000 0.328 63 T C -0.524 174.048 174.700 -0.214 0.000 1.068 63 T CA -0.425 61.579 62.100 -0.160 0.000 1.018 63 T CB -0.133 68.702 68.868 -0.054 0.000 1.009 63 T HN 0.326 nan 8.240 nan 0.000 0.471 64 F N 1.200 121.260 119.950 0.183 0.000 2.668 64 F HA 0.392 4.919 4.527 0.000 0.000 0.301 64 F C 2.197 178.112 175.800 0.191 0.000 1.106 64 F CA -0.823 57.299 58.000 0.203 0.000 1.289 64 F CB 0.288 39.393 39.000 0.175 0.000 1.006 64 F HN 0.611 nan 8.300 nan 0.000 0.535 65 S N 0.534 116.400 115.700 0.276 0.000 2.348 65 S HA -0.138 4.332 4.470 0.000 0.000 0.221 65 S C 2.531 177.269 174.600 0.231 0.000 1.033 65 S CA 1.960 60.293 58.200 0.221 0.000 1.010 65 S CB -0.601 62.683 63.200 0.141 0.000 0.891 65 S HN 0.495 nan 8.310 nan 0.000 0.442 66 G N 0.765 109.684 108.800 0.198 0.000 2.421 66 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 66 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 66 G C 1.768 176.806 174.900 0.230 0.000 1.171 66 G CA 1.412 46.619 45.100 0.177 0.000 0.775 66 G HN 0.713 nan 8.290 nan 0.000 0.543 67 S N 0.995 116.864 115.700 0.282 0.000 2.382 67 S HA -0.120 4.350 4.470 0.000 0.000 0.228 67 S C 1.808 176.528 174.600 0.201 0.000 1.027 67 S CA 1.620 59.968 58.200 0.246 0.000 0.991 67 S CB -0.328 63.119 63.200 0.412 0.000 0.823 67 S HN 0.266 nan 8.310 nan 0.000 0.469 68 D N 0.681 121.290 120.400 0.348 0.000 2.104 68 D HA -0.097 4.543 4.640 0.000 0.000 0.194 68 D C 1.613 178.038 176.300 0.209 0.000 0.994 68 D CA 1.302 55.488 54.000 0.311 0.000 0.830 68 D CB -0.572 40.406 40.800 0.296 0.000 0.959 68 D HN 0.568 nan 8.370 nan 0.000 0.452 69 Y N 1.044 121.411 120.300 0.112 0.000 2.145 69 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 69 Y C 2.161 178.104 175.900 0.073 0.000 1.145 69 Y CA 1.162 59.314 58.100 0.086 0.000 1.148 69 Y CB -0.189 38.312 38.460 0.069 0.000 0.981 69 Y HN -0.048 nan 8.280 nan 0.000 0.507 70 L N -0.538 120.799 121.223 0.190 0.000 2.017 70 L HA -0.155 4.185 4.340 0.000 0.000 0.208 70 L C 2.216 179.072 176.870 -0.025 0.000 1.073 70 L CA 1.731 56.611 54.840 0.068 0.000 0.745 70 L CB -1.129 40.945 42.059 0.026 0.000 0.894 70 L HN 0.244 nan 8.230 nan 0.000 0.432 71 V N 0.953 120.806 119.914 -0.102 0.000 2.295 71 V HA -0.285 3.835 4.120 0.000 0.000 0.246 71 V C 2.431 178.477 176.094 -0.081 0.000 1.049 71 V CA 1.886 64.086 62.300 -0.167 0.000 1.024 71 V CB -0.819 30.805 31.823 -0.333 0.000 0.648 71 V HN 0.491 nan 8.190 nan 0.000 0.447 72 N N -0.249 118.417 118.700 -0.056 0.000 2.120 72 N HA -0.170 4.571 4.740 0.000 0.000 0.188 72 N C 1.648 177.081 175.510 -0.128 0.000 1.024 72 N CA 1.592 54.593 53.050 -0.081 0.000 0.852 72 N CB -0.554 37.884 38.487 -0.082 0.000 1.003 72 N HN 0.538 nan 8.380 nan 0.000 0.424 73 F N 1.545 121.315 119.950 -0.301 0.000 2.102 73 F HA -0.098 4.429 4.527 0.000 0.000 0.298 73 F C 2.182 177.880 175.800 -0.171 0.000 1.105 73 F CA 1.470 59.302 58.000 -0.280 0.000 1.239 73 F CB -0.406 38.399 39.000 -0.325 0.000 0.991 73 F HN 0.039 nan 8.300 nan 0.000 0.474 74 A N 0.161 123.005 122.820 0.039 0.000 1.858 74 A HA -0.259 4.061 4.320 0.000 0.000 0.216 74 A C 2.287 179.788 177.584 -0.138 0.000 1.190 74 A CA 1.760 53.775 52.037 -0.038 0.000 0.617 74 A CB -1.178 17.808 19.000 -0.024 0.000 0.827 74 A HN 0.559 nan 8.150 nan 0.000 0.443 75 Q N 0.219 119.947 119.800 -0.120 0.000 2.124 75 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 75 Q C 1.973 177.888 176.000 -0.141 0.000 0.977 75 Q CA 1.997 57.735 55.803 -0.108 0.000 0.850 75 Q CB -0.321 28.373 28.738 -0.073 0.000 0.901 75 Q HN 0.537 nan 8.270 nan 0.000 0.429 76 S N 1.036 116.616 115.700 -0.202 0.000 2.515 76 S HA 0.044 4.514 4.470 0.000 0.000 0.231 76 S C 0.870 175.303 174.600 -0.278 0.000 0.987 76 S CA 0.480 58.543 58.200 -0.229 0.000 0.936 76 S CB 0.024 63.064 63.200 -0.267 0.000 0.766 76 S HN 0.407 nan 8.310 nan 0.000 0.528 77 N N 0.260 118.762 118.700 -0.330 0.000 2.291 77 N HA 0.184 4.924 4.740 0.000 0.000 0.244 77 N C 0.620 176.027 175.510 -0.172 0.000 1.216 77 N CA 0.366 53.233 53.050 -0.305 0.000 0.879 77 N CB 1.147 39.323 38.487 -0.517 0.000 1.167 77 N HN 0.366 nan 8.380 nan 0.000 0.515 78 G N 1.794 110.516 108.800 -0.129 0.000 2.283 78 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 78 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 78 G C -0.181 174.684 174.900 -0.058 0.000 1.029 78 G CA 0.470 45.524 45.100 -0.077 0.000 0.840 78 G HN 0.091 nan 8.290 nan 0.000 0.505 79 K N -0.028 120.329 120.400 -0.071 0.000 2.185 79 K HA 0.562 4.882 4.320 0.000 0.000 0.269 79 K C 0.981 177.531 176.600 -0.084 0.000 0.987 79 K CA -0.851 55.404 56.287 -0.053 0.000 0.865 79 K CB 1.632 34.117 32.500 -0.024 0.000 1.090 79 K HN 0.252 nan 8.250 nan 0.000 0.450 80 L N 2.938 124.091 121.223 -0.118 0.000 2.473 80 L HA 0.295 4.635 4.340 0.000 0.000 0.268 80 L C 0.416 177.166 176.870 -0.201 0.000 1.215 80 L CA -0.129 54.614 54.840 -0.161 0.000 0.823 80 L CB 0.200 42.090 42.059 -0.283 0.000 1.099 80 L HN 0.406 nan 8.230 nan 0.000 0.483 81 I N 1.842 122.307 120.570 -0.175 0.000 2.509 81 I HA 0.415 4.585 4.170 0.000 0.000 0.293 81 I C -0.372 175.589 176.117 -0.259 0.000 1.020 81 I CA -0.623 60.540 61.300 -0.228 0.000 1.088 81 I CB 1.868 39.719 38.000 -0.247 0.000 1.267 81 I HN 0.493 nan 8.210 nan 0.000 0.430 82 R N 3.651 123.977 120.500 -0.289 0.000 2.288 82 R HA 0.441 4.781 4.340 0.000 0.000 0.326 82 R C -0.027 176.052 176.300 -0.368 0.000 0.959 82 R CA -0.652 55.273 56.100 -0.290 0.000 0.834 82 R CB 1.847 32.023 30.300 -0.206 0.000 1.157 82 R HN 0.851 nan 8.270 nan 0.000 0.470 83 G N 1.523 109.897 108.800 -0.710 0.000 2.398 83 G HA2 0.112 4.072 3.960 0.000 0.000 0.246 83 G HA3 0.112 4.072 3.960 0.000 0.000 0.246 83 G C -0.782 174.088 174.900 -0.049 0.000 1.289 83 G CA 0.203 44.742 45.100 -0.935 0.000 0.869 83 G HN 0.691 nan 8.290 nan 0.000 0.543 84 H N -0.440 118.669 119.070 0.064 0.000 3.083 84 H HA 0.547 5.103 4.556 0.000 0.000 0.339 84 H C -0.965 174.514 175.328 0.252 0.000 1.020 84 H CA -0.293 55.857 56.048 0.170 0.000 1.360 84 H CB 2.022 31.839 29.762 0.091 0.000 1.811 84 H HN 0.676 nan 8.280 nan 0.000 0.493 85 T N 5.085 119.620 114.554 -0.031 0.000 2.933 85 T HA 0.271 4.621 4.350 0.000 0.000 0.305 85 T C 0.757 175.545 174.700 0.147 0.000 1.092 85 T CA -0.686 61.360 62.100 -0.090 0.000 1.008 85 T CB 1.131 69.615 68.868 -0.639 0.000 1.102 85 T HN 0.584 nan 8.240 nan 0.000 0.469 86 L N 3.016 124.320 121.223 0.134 0.000 2.072 86 L HA 0.252 4.592 4.340 0.000 0.000 0.205 86 L C 0.379 177.357 176.870 0.180 0.000 1.079 86 L CA 0.691 55.590 54.840 0.098 0.000 0.752 86 L CB 0.011 41.995 42.059 -0.125 0.000 0.906 86 L HN 0.384 nan 8.230 nan 0.000 0.436 87 V N -1.058 118.918 119.914 0.103 0.000 2.443 87 V HA 0.371 4.491 4.120 0.000 0.000 0.293 87 V C -1.350 174.874 176.094 0.216 0.000 1.021 87 V CA -0.562 61.768 62.300 0.049 0.000 0.848 87 V CB 1.848 33.526 31.823 -0.241 0.000 0.998 87 V HN 0.238 nan 8.190 nan 0.000 0.424 88 W N 5.400 126.761 121.300 0.102 0.000 3.363 88 W HA 0.468 5.128 4.660 0.000 0.000 0.306 88 W C 0.853 177.468 176.519 0.161 0.000 1.253 88 W CA -0.987 56.428 57.345 0.117 0.000 1.195 88 W CB 1.345 30.813 29.460 0.013 0.000 1.366 88 W HN 0.772 nan 8.180 nan 0.000 0.551 89 H N 1.062 120.204 119.070 0.119 0.000 2.529 89 H HA 0.165 4.721 4.556 0.000 0.000 0.277 89 H C 0.125 175.158 175.328 -0.492 0.000 0.999 89 H CA 0.844 56.801 56.048 -0.151 0.000 1.256 89 H CB 0.154 29.884 29.762 -0.053 0.000 1.402 89 H HN 0.093 nan 8.280 nan 0.000 0.566 90 S N 0.267 114.945 115.700 -1.705 0.000 2.608 90 S HA 0.170 4.641 4.470 0.000 0.000 0.291 90 S C -0.020 173.826 174.600 -1.257 0.000 1.146 90 S CA -0.466 56.788 58.200 -1.577 0.000 1.043 90 S CB 0.819 62.784 63.200 -2.059 0.000 1.037 90 S HN 0.541 nan 8.310 nan 0.000 0.520 91 Q N 0.083 119.464 119.800 -0.697 0.000 2.453 91 Q HA -0.219 4.121 4.340 0.000 0.000 0.294 91 Q C -1.224 174.646 176.000 -0.217 0.000 1.295 91 Q CA 0.360 55.965 55.803 -0.331 0.000 0.853 91 Q CB -1.328 27.312 28.738 -0.163 0.000 1.193 91 Q HN 0.502 nan 8.270 nan 0.000 0.461 92 L N 0.200 121.225 121.223 -0.331 0.000 2.313 92 L HA 0.567 4.908 4.340 0.000 0.000 0.283 92 L C -2.294 174.310 176.870 -0.444 0.000 1.013 92 L CA -1.867 52.715 54.840 -0.430 0.000 0.816 92 L CB 1.290 43.026 42.059 -0.539 0.000 1.236 92 L HN -0.199 nan 8.230 nan 0.000 0.419 93 P HA 0.197 nan 4.420 nan 0.000 0.269 93 P C 0.679 177.696 177.300 -0.473 0.000 1.209 93 P CA -0.016 62.862 63.100 -0.370 0.000 0.776 93 P CB 0.797 32.322 31.700 -0.292 0.000 0.876 94 G N 2.288 110.951 108.800 -0.227 0.000 2.462 94 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 94 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 94 G C 1.198 176.000 174.900 -0.163 0.000 1.121 94 G CA 0.199 45.185 45.100 -0.189 0.000 0.758 94 G HN 0.761 nan 8.290 nan 0.000 0.559 95 W N 0.781 121.985 121.300 -0.159 0.000 2.392 95 W HA -0.019 4.641 4.660 0.000 0.000 0.279 95 W C 1.395 177.805 176.519 -0.182 0.000 1.225 95 W CA 1.011 58.275 57.345 -0.137 0.000 1.233 95 W CB -0.923 28.483 29.460 -0.090 0.000 1.122 95 W HN 0.110 nan 8.180 nan 0.000 0.561 96 V N 2.641 121.985 119.914 -0.950 0.000 2.302 96 V HA -0.272 3.848 4.120 0.000 0.000 0.243 96 V C 2.931 178.621 176.094 -0.673 0.000 1.036 96 V CA 2.725 64.398 62.300 -1.045 0.000 1.020 96 V CB -1.196 29.645 31.823 -1.636 0.000 0.657 96 V HN 0.277 nan 8.190 nan 0.000 0.453 97 S N 1.424 116.741 115.700 -0.639 0.000 2.469 97 S HA -0.160 4.310 4.470 0.000 0.000 0.238 97 S C 1.883 176.288 174.600 -0.326 0.000 0.998 97 S CA 1.375 59.275 58.200 -0.499 0.000 0.957 97 S CB -0.607 62.336 63.200 -0.428 0.000 0.764 97 S HN 0.724 nan 8.310 nan 0.000 0.514 98 S N 0.623 116.177 115.700 -0.243 0.000 2.558 98 S HA 0.300 4.771 4.470 0.000 0.000 0.217 98 S C 0.519 175.049 174.600 -0.116 0.000 0.975 98 S CA -0.556 57.556 58.200 -0.146 0.000 0.912 98 S CB -0.714 62.436 63.200 -0.083 0.000 0.776 98 S HN 0.514 nan 8.310 nan 0.000 0.526 99 I N 3.172 123.658 120.570 -0.140 0.000 2.556 99 I HA 0.086 4.256 4.170 0.000 0.000 0.284 99 I C 1.501 177.553 176.117 -0.109 0.000 1.114 99 I CA 0.114 61.361 61.300 -0.090 0.000 1.418 99 I CB 1.286 39.244 38.000 -0.069 0.000 1.394 99 I HN 0.366 nan 8.210 nan 0.000 0.552 100 T N -0.638 113.875 114.554 -0.068 0.000 2.975 100 T HA 0.097 4.447 4.350 0.000 0.000 0.257 100 T C 0.200 174.872 174.700 -0.046 0.000 1.003 100 T CA -0.386 61.673 62.100 -0.068 0.000 0.932 100 T CB -0.081 68.753 68.868 -0.056 0.000 1.087 100 T HN 0.508 nan 8.240 nan 0.000 0.512 101 D N 1.561 121.945 120.400 -0.026 0.000 2.295 101 D HA 0.291 4.931 4.640 0.000 0.000 0.248 101 D C 1.227 177.527 176.300 0.000 0.000 1.154 101 D CA -0.438 53.557 54.000 -0.008 0.000 0.857 101 D CB 1.490 42.293 40.800 0.006 0.000 1.117 101 D HN 0.100 nan 8.370 nan 0.000 0.468 102 K N 3.138 123.538 120.400 0.000 0.000 2.020 102 K HA -0.243 4.077 4.320 0.000 0.000 0.212 102 K C 1.199 177.822 176.600 0.039 0.000 1.050 102 K CA 1.415 57.711 56.287 0.015 0.000 0.929 102 K CB 0.044 32.552 32.500 0.013 0.000 0.714 102 K HN 0.422 nan 8.250 nan 0.000 0.443 103 N N -0.099 118.624 118.700 0.038 0.000 2.223 103 N HA -0.105 4.635 4.740 0.000 0.000 0.185 103 N C 1.630 177.179 175.510 0.064 0.000 1.016 103 N CA 1.554 54.634 53.050 0.050 0.000 0.863 103 N CB -0.395 38.117 38.487 0.040 0.000 0.983 103 N HN 0.290 nan 8.380 nan 0.000 0.429 104 T N 1.418 116.007 114.554 0.059 0.000 2.812 104 T HA -0.043 4.307 4.350 0.000 0.000 0.264 104 T C 1.932 176.697 174.700 0.108 0.000 1.042 104 T CA 0.350 62.497 62.100 0.079 0.000 1.140 104 T CB -0.212 68.694 68.868 0.064 0.000 0.870 104 T HN 0.043 nan 8.240 nan 0.000 0.445 105 L N 1.075 122.349 121.223 0.085 0.000 2.083 105 L HA 0.098 4.438 4.340 0.000 0.000 0.209 105 L C 2.089 179.062 176.870 0.171 0.000 1.083 105 L CA 1.394 56.298 54.840 0.106 0.000 0.752 105 L CB -0.639 41.442 42.059 0.036 0.000 0.899 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 I N -1.656 118.997 120.570 0.139 0.000 2.226 106 I HA -0.311 3.859 4.170 0.000 0.000 0.245 106 I C 2.638 178.844 176.117 0.148 0.000 1.100 106 I CA 1.480 62.865 61.300 0.142 0.000 1.374 106 I CB -0.494 37.569 38.000 0.104 0.000 1.057 106 I HN 0.283 nan 8.210 nan 0.000 0.413 107 S N 0.373 116.156 115.700 0.138 0.000 2.356 107 S HA -0.151 4.320 4.470 0.000 0.000 0.223 107 S C 2.108 176.829 174.600 0.200 0.000 1.032 107 S CA 1.418 59.702 58.200 0.140 0.000 1.005 107 S CB -0.224 63.048 63.200 0.120 0.000 0.867 107 S HN 0.221 nan 8.310 nan 0.000 0.449 108 V N 1.934 122.005 119.914 0.261 0.000 2.295 108 V HA -0.134 3.986 4.120 0.000 0.000 0.246 108 V C 2.411 178.772 176.094 0.444 0.000 1.049 108 V CA 1.906 64.444 62.300 0.398 0.000 1.024 108 V CB -0.686 31.410 31.823 0.455 0.000 0.648 108 V HN 0.520 nan 8.190 nan 0.000 0.447 109 L N 0.276 121.739 121.223 0.401 0.000 2.012 109 L HA -0.205 4.135 4.340 0.000 0.000 0.210 109 L C 2.398 179.390 176.870 0.204 0.000 1.073 109 L CA 2.077 57.146 54.840 0.381 0.000 0.748 109 L CB -0.717 41.513 42.059 0.285 0.000 0.891 109 L HN 0.228 nan 8.230 nan 0.000 0.431 110 K N -0.695 119.797 120.400 0.152 0.000 2.097 110 K HA -0.182 4.138 4.320 0.000 0.000 0.205 110 K C 2.020 178.661 176.600 0.068 0.000 1.050 110 K CA 1.476 57.808 56.287 0.075 0.000 0.938 110 K CB -0.365 32.174 32.500 0.064 0.000 0.718 110 K HN 0.370 nan 8.250 nan 0.000 0.442 111 N N 0.687 119.472 118.700 0.141 0.000 2.188 111 N HA -0.189 4.551 4.740 0.000 0.000 0.184 111 N C 1.762 177.377 175.510 0.176 0.000 1.018 111 N CA 1.360 54.503 53.050 0.154 0.000 0.858 111 N CB -0.050 38.577 38.487 0.233 0.000 0.989 111 N HN 0.249 nan 8.380 nan 0.000 0.426 112 H N -0.066 119.061 119.070 0.095 0.000 2.299 112 H HA 0.080 4.637 4.556 0.000 0.000 0.302 112 H C 1.968 177.193 175.328 -0.171 0.000 1.078 112 H CA 2.037 58.055 56.048 -0.050 0.000 1.323 112 H CB -0.294 29.077 29.762 -0.653 0.000 1.381 112 H HN 0.220 nan 8.280 nan 0.000 0.498 113 I N -0.228 120.231 120.570 -0.186 0.000 2.127 113 I HA -0.325 3.845 4.170 0.000 0.000 0.241 113 I C 2.291 178.209 176.117 -0.332 0.000 1.075 113 I CA 1.860 62.977 61.300 -0.306 0.000 1.334 113 I CB -0.533 37.338 38.000 -0.216 0.000 1.040 113 I HN 0.364 nan 8.210 nan 0.000 0.405 114 T N 0.060 114.486 114.554 -0.213 0.000 2.684 114 T HA -0.191 4.160 4.350 0.000 0.000 0.267 114 T C 1.880 176.419 174.700 -0.268 0.000 1.036 114 T CA 2.205 64.183 62.100 -0.202 0.000 1.148 114 T CB -0.503 68.293 68.868 -0.119 0.000 0.863 114 T HN 0.399 nan 8.240 nan 0.000 0.436 115 T N 1.840 116.204 114.554 -0.317 0.000 2.708 115 T HA -0.062 4.288 4.350 0.000 0.000 0.266 115 T C 2.224 176.645 174.700 -0.465 0.000 1.037 115 T CA 1.001 62.809 62.100 -0.486 0.000 1.146 115 T CB -0.563 67.730 68.868 -0.958 0.000 0.865 115 T HN 0.164 nan 8.240 nan 0.000 0.435 116 V N 1.500 121.183 119.914 -0.384 0.000 2.307 116 V HA -0.141 3.979 4.120 0.000 0.000 0.245 116 V C 2.510 178.458 176.094 -0.244 0.000 1.045 116 V CA 1.628 63.792 62.300 -0.227 0.000 1.024 116 V CB -0.603 31.087 31.823 -0.221 0.000 0.651 116 V HN 0.463 nan 8.190 nan 0.000 0.449 117 M N -0.496 118.874 119.600 -0.384 0.000 2.175 117 M HA -0.141 4.339 4.480 0.000 0.000 0.264 117 M C 2.231 178.458 176.300 -0.122 0.000 1.063 117 M CA 1.757 56.893 55.300 -0.273 0.000 1.119 117 M CB -0.617 31.694 32.600 -0.480 0.000 1.377 117 M HN 0.347 nan 8.290 nan 0.000 0.415 118 T N -0.303 114.115 114.554 -0.227 0.000 2.867 118 T HA -0.120 4.230 4.350 0.000 0.000 0.268 118 T C 1.766 176.294 174.700 -0.286 0.000 1.057 118 T CA 1.048 63.023 62.100 -0.209 0.000 1.136 118 T CB -0.253 68.485 68.868 -0.217 0.000 0.874 118 T HN 0.367 nan 8.240 nan 0.000 0.466 119 R N -0.135 120.067 120.500 -0.496 0.000 2.115 119 R HA -0.063 4.278 4.340 0.000 0.000 0.230 119 R C 0.590 176.423 176.300 -0.777 0.000 1.111 119 R CA 1.249 56.875 56.100 -0.790 0.000 0.976 119 R CB -0.000 29.467 30.300 -1.387 0.000 0.870 119 R HN 0.414 nan 8.270 nan 0.000 0.445 120 Y N 0.043 120.302 120.300 -0.068 0.000 2.696 120 Y HA 0.279 4.829 4.550 0.000 0.000 0.260 120 Y C -0.316 175.618 175.900 0.057 0.000 1.165 120 Y CA -0.814 57.292 58.100 0.010 0.000 1.189 120 Y CB 0.067 38.572 38.460 0.075 0.000 1.180 120 Y HN -0.167 nan 8.280 nan 0.000 0.538 121 K N 0.959 121.414 120.400 0.092 0.000 2.491 121 K HA 0.191 4.511 4.320 0.000 0.000 0.279 121 K C 1.312 177.961 176.600 0.081 0.000 1.026 121 K CA 1.458 57.797 56.287 0.087 0.000 1.070 121 K CB -0.166 32.339 32.500 0.008 0.000 0.887 121 K HN 0.654 nan 8.250 nan 0.000 0.481 122 G N 3.775 112.633 108.800 0.096 0.000 2.205 122 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 122 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 122 G C 0.622 175.559 174.900 0.061 0.000 0.980 122 G CA 0.628 45.769 45.100 0.067 0.000 0.632 122 G HN 0.715 nan 8.290 nan 0.000 0.533 123 K N -0.434 120.011 120.400 0.075 0.000 2.353 123 K HA 0.349 4.669 4.320 0.000 0.000 0.195 123 K C 0.510 177.101 176.600 -0.014 0.000 1.031 123 K CA -0.039 56.271 56.287 0.039 0.000 1.079 123 K CB 0.714 33.251 32.500 0.061 0.000 0.857 123 K HN 0.320 nan 8.250 nan 0.000 0.535 124 I N 1.376 121.933 120.570 -0.021 0.000 2.336 124 I HA 0.028 4.198 4.170 0.000 0.000 0.292 124 I C 0.875 176.931 176.117 -0.101 0.000 0.991 124 I CA -0.455 60.741 61.300 -0.173 0.000 1.227 124 I CB 0.623 38.376 38.000 -0.412 0.000 1.366 124 I HN 0.067 nan 8.210 nan 0.000 0.466 125 Y N 6.715 126.915 120.300 -0.167 0.000 2.184 125 Y HA 0.247 4.797 4.550 0.000 0.000 0.290 125 Y C 0.787 176.673 175.900 -0.024 0.000 1.129 125 Y CA 0.968 59.025 58.100 -0.072 0.000 1.144 125 Y CB 0.473 38.878 38.460 -0.091 0.000 0.995 125 Y HN 0.596 nan 8.280 nan 0.000 0.513 126 A N -1.549 121.128 122.820 -0.240 0.000 2.486 126 A HA 0.494 4.814 4.320 0.000 0.000 0.300 126 A C -2.091 175.386 177.584 -0.178 0.000 1.048 126 A CA -0.522 51.404 52.037 -0.184 0.000 0.696 126 A CB 0.242 19.151 19.000 -0.152 0.000 1.278 126 A HN 0.365 nan 8.150 nan 0.000 0.405 127 W N 1.044 122.370 121.300 0.043 0.000 2.587 127 W HA 0.433 5.093 4.660 0.000 0.000 0.324 127 W C -0.792 175.785 176.519 0.096 0.000 1.040 127 W CA -0.171 57.205 57.345 0.052 0.000 1.222 127 W CB 1.953 31.436 29.460 0.039 0.000 1.381 127 W HN 0.579 nan 8.180 nan 0.000 0.483 128 D N 3.352 123.975 120.400 0.371 0.000 2.453 128 D HA 0.060 4.700 4.640 0.000 0.000 0.223 128 D C 1.177 177.597 176.300 0.201 0.000 1.183 128 D CA 0.232 54.399 54.000 0.277 0.000 0.933 128 D CB 1.243 42.184 40.800 0.235 0.000 1.038 128 D HN 0.120 nan 8.370 nan 0.000 0.513 129 V N 2.376 122.356 119.914 0.110 0.000 2.295 129 V HA -0.136 3.984 4.120 0.000 0.000 0.246 129 V C 1.257 177.227 176.094 -0.207 0.000 1.049 129 V CA 1.188 63.378 62.300 -0.183 0.000 1.024 129 V CB -0.134 31.305 31.823 -0.639 0.000 0.648 129 V HN 0.437 nan 8.190 nan 0.000 0.447 130 L N 0.378 121.516 121.223 -0.142 0.000 2.346 130 L HA 0.530 4.870 4.340 0.000 0.000 0.276 130 L C -0.734 176.161 176.870 0.042 0.000 1.006 130 L CA -0.349 54.462 54.840 -0.049 0.000 0.817 130 L CB 1.775 43.804 42.059 -0.050 0.000 1.272 130 L HN 0.158 nan 8.230 nan 0.000 0.421 131 N N 1.289 120.009 118.700 0.033 0.000 2.295 131 N HA 0.230 4.970 4.740 0.000 0.000 0.293 131 N C -1.039 174.542 175.510 0.118 0.000 1.040 131 N CA -0.418 52.587 53.050 -0.074 0.000 0.840 131 N CB 1.370 39.532 38.487 -0.542 0.000 1.468 131 N HN 0.555 nan 8.380 nan 0.000 0.478 132 E N 1.800 122.108 120.200 0.180 0.000 2.210 132 E HA -0.214 4.136 4.350 0.000 0.000 0.201 132 E C 0.505 177.297 176.600 0.319 0.000 1.339 132 E CA 0.549 57.154 56.400 0.341 0.000 0.699 132 E CB -1.339 28.753 29.700 0.654 0.000 1.126 132 E HN 0.658 nan 8.360 nan 0.000 0.355 133 I N -3.430 117.206 120.570 0.111 0.000 3.875 133 I HA 0.210 4.380 4.170 0.000 0.000 0.329 133 I C 0.011 175.906 176.117 -0.369 0.000 1.295 133 I CA -0.017 61.236 61.300 -0.079 0.000 1.129 133 I CB 0.198 38.111 38.000 -0.145 0.000 1.008 133 I HN -0.086 nan 8.210 nan 0.000 0.413 134 F N 1.317 121.272 119.950 0.009 0.000 2.522 134 F HA 0.503 5.030 4.527 0.000 0.000 0.324 134 F C 0.495 176.249 175.800 -0.076 0.000 1.077 134 F CA -0.826 57.130 58.000 -0.074 0.000 0.944 134 F CB 0.906 39.851 39.000 -0.091 0.000 1.175 134 F HN -0.082 nan 8.300 nan 0.000 0.468 135 N N 1.238 120.024 118.700 0.142 0.000 2.408 135 N HA 0.094 4.834 4.740 0.000 0.000 0.260 135 N C 0.978 176.518 175.510 0.049 0.000 1.242 135 N CA -0.261 52.830 53.050 0.068 0.000 0.959 135 N CB 0.755 39.268 38.487 0.043 0.000 1.201 135 N HN 0.540 nan 8.380 nan 0.000 0.511 136 E N 0.547 120.767 120.200 0.034 0.000 2.160 136 E HA -0.179 4.171 4.350 0.000 0.000 0.195 136 E C 0.657 177.168 176.600 -0.148 0.000 0.991 136 E CA 1.107 57.505 56.400 -0.004 0.000 0.810 136 E CB -0.223 29.529 29.700 0.087 0.000 0.742 136 E HN 0.613 nan 8.360 nan 0.000 0.466 137 D N -0.938 119.408 120.400 -0.090 0.000 2.349 137 D HA 0.025 4.666 4.640 0.000 0.000 0.224 137 D C 1.290 177.521 176.300 -0.116 0.000 1.029 137 D CA 0.842 54.769 54.000 -0.122 0.000 0.879 137 D CB -0.028 40.739 40.800 -0.056 0.000 0.906 137 D HN 0.190 nan 8.370 nan 0.000 0.528 138 G N -0.098 108.644 108.800 -0.096 0.000 2.175 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 138 G C 0.415 175.371 174.900 0.094 0.000 0.982 138 G CA 0.361 45.396 45.100 -0.108 0.000 0.641 138 G HN 0.806 nan 8.290 nan 0.000 0.527 139 S N -0.134 115.642 115.700 0.126 0.000 2.669 139 S HA 0.749 5.219 4.470 0.000 0.000 0.270 139 S C 0.455 175.128 174.600 0.121 0.000 1.225 139 S CA -0.834 57.462 58.200 0.159 0.000 0.991 139 S CB 1.619 64.877 63.200 0.095 0.000 0.987 139 S HN 0.626 nan 8.310 nan 0.000 0.552 140 L N 1.676 122.851 121.223 -0.079 0.000 2.360 140 L HA 0.318 4.658 4.340 0.000 0.000 0.276 140 L C 1.195 177.829 176.870 -0.393 0.000 1.121 140 L CA -0.377 54.208 54.840 -0.425 0.000 0.845 140 L CB 0.396 41.945 42.059 -0.850 0.000 1.143 140 L HN 0.712 nan 8.230 nan 0.000 0.452 141 R N 3.436 123.765 120.500 -0.285 0.000 2.522 141 R HA -0.005 4.335 4.340 0.000 0.000 0.284 141 R C 0.043 176.297 176.300 -0.077 0.000 1.032 141 R CA -0.263 55.749 56.100 -0.147 0.000 1.049 141 R CB 0.335 30.553 30.300 -0.137 0.000 0.956 141 R HN 0.589 nan 8.270 nan 0.000 0.422 142 N N 3.023 121.750 118.700 0.045 0.000 3.178 142 N HA -0.024 4.716 4.740 0.000 0.000 0.300 142 N C -0.338 175.205 175.510 0.055 0.000 1.242 142 N CA 0.150 53.316 53.050 0.194 0.000 1.192 142 N CB 0.542 39.127 38.487 0.164 0.000 1.463 142 N HN 0.550 nan 8.380 nan 0.000 0.539 143 S N -1.254 114.470 115.700 0.041 0.000 2.661 143 S HA 0.122 4.593 4.470 0.000 0.000 0.265 143 S C 1.568 176.078 174.600 -0.151 0.000 1.225 143 S CA -0.743 57.424 58.200 -0.055 0.000 0.986 143 S CB 1.256 64.482 63.200 0.043 0.000 1.008 143 S HN 0.083 nan 8.310 nan 0.000 0.565 144 V N 0.433 120.133 119.914 -0.357 0.000 2.407 144 V HA -0.095 4.025 4.120 0.000 0.000 0.248 144 V C 1.801 177.586 176.094 -0.515 0.000 1.055 144 V CA 1.879 63.889 62.300 -0.482 0.000 1.049 144 V CB -1.209 30.202 31.823 -0.686 0.000 0.662 144 V HN 0.785 nan 8.190 nan 0.000 0.455 145 F N -0.636 119.107 119.950 -0.345 0.000 2.102 145 F HA -0.090 4.437 4.527 0.000 0.000 0.298 145 F C 2.299 177.780 175.800 -0.532 0.000 1.105 145 F CA 2.186 59.849 58.000 -0.562 0.000 1.239 145 F CB -1.278 37.128 39.000 -0.989 0.000 0.991 145 F HN 0.294 nan 8.300 nan 0.000 0.474 146 Y N 1.420 121.510 120.300 -0.350 0.000 2.200 146 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 146 Y C 2.217 178.104 175.900 -0.021 0.000 1.137 146 Y CA 1.393 59.463 58.100 -0.051 0.000 1.163 146 Y CB -0.785 37.718 38.460 0.072 0.000 0.988 146 Y HN -0.054 nan 8.280 nan 0.000 0.518 147 N N -0.293 118.324 118.700 -0.138 0.000 2.084 147 N HA -0.158 4.582 4.740 0.000 0.000 0.190 147 N C 1.950 177.351 175.510 -0.182 0.000 1.030 147 N CA 1.930 54.864 53.050 -0.193 0.000 0.849 147 N CB -0.665 37.745 38.487 -0.129 0.000 1.012 147 N HN 0.303 nan 8.380 nan 0.000 0.423 148 V N 0.826 120.645 119.914 -0.159 0.000 2.379 148 V HA 0.022 4.143 4.120 0.000 0.000 0.243 148 V C 2.111 178.165 176.094 -0.067 0.000 1.035 148 V CA 1.003 63.234 62.300 -0.116 0.000 1.035 148 V CB -0.147 31.598 31.823 -0.130 0.000 0.673 148 V HN 0.156 nan 8.190 nan 0.000 0.457 149 I N -0.732 119.818 120.570 -0.034 0.000 2.731 149 I HA 0.397 4.568 4.170 0.000 0.000 0.260 149 I C 1.313 177.463 176.117 0.054 0.000 1.138 149 I CA 0.979 62.306 61.300 0.045 0.000 1.461 149 I CB -0.161 37.921 38.000 0.137 0.000 1.128 149 I HN 0.487 nan 8.210 nan 0.000 0.438 150 G N 1.106 109.918 108.800 0.020 0.000 2.660 150 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 150 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 150 G C 0.378 175.471 174.900 0.322 0.000 1.328 150 G CA 0.105 45.190 45.100 -0.025 0.000 0.884 150 G HN 0.290 nan 8.290 nan 0.000 0.531 151 E N -0.800 119.613 120.200 0.355 0.000 2.267 151 E HA -0.135 4.215 4.350 0.000 0.000 0.197 151 E C 1.775 178.463 176.600 0.147 0.000 0.998 151 E CA 1.388 58.027 56.400 0.398 0.000 0.830 151 E CB -0.095 29.860 29.700 0.426 0.000 0.751 151 E HN 0.448 nan 8.360 nan 0.000 0.491 152 D N -0.755 119.736 120.400 0.151 0.000 2.309 152 D HA -0.192 4.449 4.640 0.000 0.000 0.212 152 D C 1.566 177.900 176.300 0.057 0.000 0.968 152 D CA 0.894 54.937 54.000 0.072 0.000 0.882 152 D CB -0.160 40.692 40.800 0.087 0.000 0.918 152 D HN 0.509 nan 8.370 nan 0.000 0.503 153 Y N -1.336 118.977 120.300 0.022 0.000 2.333 153 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 153 Y C 1.886 177.730 175.900 -0.092 0.000 1.144 153 Y CA 0.627 58.725 58.100 -0.004 0.000 1.228 153 Y CB -0.760 37.737 38.460 0.062 0.000 0.985 153 Y HN -0.126 nan 8.280 nan 0.000 0.542 154 V N 1.649 121.122 119.914 -0.735 0.000 2.295 154 V HA -0.290 3.830 4.120 0.000 0.000 0.246 154 V C 2.823 178.732 176.094 -0.308 0.000 1.049 154 V CA 2.382 64.222 62.300 -0.767 0.000 1.024 154 V CB -0.779 30.301 31.823 -1.237 0.000 0.648 154 V HN 0.480 nan 8.190 nan 0.000 0.447 155 R N -0.125 120.221 120.500 -0.257 0.000 2.075 155 R HA -0.110 4.231 4.340 0.000 0.000 0.232 155 R C 2.293 178.583 176.300 -0.015 0.000 1.126 155 R CA 1.743 57.789 56.100 -0.091 0.000 0.963 155 R CB -0.307 29.955 30.300 -0.063 0.000 0.858 155 R HN 0.473 nan 8.270 nan 0.000 0.435 156 I N 0.849 121.407 120.570 -0.021 0.000 2.208 156 I HA -0.265 3.905 4.170 0.000 0.000 0.245 156 I C 2.604 178.707 176.117 -0.023 0.000 1.097 156 I CA 1.356 62.660 61.300 0.007 0.000 1.363 156 I CB -0.412 37.616 38.000 0.046 0.000 1.051 156 I HN 0.294 nan 8.210 nan 0.000 0.413 157 A N 0.789 123.561 122.820 -0.079 0.000 1.858 157 A HA -0.190 4.130 4.320 0.000 0.000 0.216 157 A C 2.094 179.537 177.584 -0.234 0.000 1.190 157 A CA 1.518 53.441 52.037 -0.190 0.000 0.617 157 A CB -0.984 17.829 19.000 -0.311 0.000 0.827 157 A HN 0.297 nan 8.150 nan 0.000 0.443 158 F N 0.301 120.184 119.950 -0.112 0.000 2.134 158 F HA -0.108 4.420 4.527 0.000 0.000 0.299 158 F C 2.510 178.274 175.800 -0.059 0.000 1.097 158 F CA 1.776 59.726 58.000 -0.083 0.000 1.264 158 F CB -0.417 38.525 39.000 -0.096 0.000 1.001 158 F HN 0.305 nan 8.300 nan 0.000 0.479 159 E N -0.628 119.642 120.200 0.116 0.000 2.110 159 E HA -0.164 4.186 4.350 0.000 0.000 0.193 159 E C 2.124 178.735 176.600 0.019 0.000 0.988 159 E CA 1.760 58.195 56.400 0.060 0.000 0.804 159 E CB -0.338 29.386 29.700 0.039 0.000 0.745 159 E HN 0.338 nan 8.360 nan 0.000 0.458 160 T N 0.925 115.472 114.554 -0.012 0.000 2.777 160 T HA -0.130 4.220 4.350 0.000 0.000 0.266 160 T C 2.018 176.675 174.700 -0.071 0.000 1.040 160 T CA 1.187 63.262 62.100 -0.041 0.000 1.141 160 T CB -0.203 68.632 68.868 -0.055 0.000 0.868 160 T HN 0.236 nan 8.240 nan 0.000 0.444 161 A N 1.927 124.689 122.820 -0.096 0.000 1.877 161 A HA -0.131 4.189 4.320 0.000 0.000 0.216 161 A C 2.255 179.817 177.584 -0.038 0.000 1.186 161 A CA 2.037 53.998 52.037 -0.126 0.000 0.620 161 A CB -0.570 18.336 19.000 -0.157 0.000 0.822 161 A HN 0.332 nan 8.150 nan 0.000 0.443 162 R N 1.076 121.589 120.500 0.023 0.000 2.091 162 R HA -0.137 4.203 4.340 0.000 0.000 0.238 162 R C 2.365 178.676 176.300 0.018 0.000 1.136 162 R CA 2.615 58.742 56.100 0.044 0.000 0.959 162 R CB -0.809 29.529 30.300 0.064 0.000 0.856 162 R HN 0.601 nan 8.270 nan 0.000 0.437 163 S N -1.052 114.649 115.700 0.002 0.000 2.387 163 S HA -0.045 4.425 4.470 0.000 0.000 0.226 163 S C 2.059 176.647 174.600 -0.019 0.000 1.026 163 S CA 1.016 59.213 58.200 -0.005 0.000 0.972 163 S CB -0.513 62.682 63.200 -0.008 0.000 0.814 163 S HN 0.105 nan 8.310 nan 0.000 0.477 164 V N 1.789 121.679 119.914 -0.040 0.000 2.307 164 V HA 0.016 4.136 4.120 0.000 0.000 0.245 164 V C 0.782 176.856 176.094 -0.033 0.000 1.045 164 V CA 1.844 64.108 62.300 -0.059 0.000 1.024 164 V CB -0.573 31.183 31.823 -0.112 0.000 0.651 164 V HN 0.525 nan 8.190 nan 0.000 0.449 165 D N -0.736 119.659 120.400 -0.009 0.000 2.364 165 D HA 0.220 4.861 4.640 0.000 0.000 0.251 165 D C -2.025 174.309 176.300 0.057 0.000 1.282 165 D CA -1.776 52.248 54.000 0.039 0.000 0.927 165 D CB 1.614 42.474 40.800 0.099 0.000 1.267 165 D HN 0.135 nan 8.370 nan 0.000 0.531 166 P HA -0.052 nan 4.420 nan 0.000 0.234 166 P C 0.750 178.078 177.300 0.047 0.000 1.167 166 P CA 0.451 63.577 63.100 0.042 0.000 0.763 166 P CB 0.440 32.157 31.700 0.029 0.000 0.835 167 N N 0.104 118.836 118.700 0.054 0.000 2.424 167 N HA 0.056 4.796 4.740 0.000 0.000 0.178 167 N C 0.416 175.949 175.510 0.037 0.000 1.060 167 N CA 0.018 53.097 53.050 0.047 0.000 0.901 167 N CB -0.125 38.393 38.487 0.050 0.000 0.979 167 N HN -0.038 nan 8.380 nan 0.000 0.451 168 A N 0.377 123.244 122.820 0.078 0.000 2.327 168 A HA 0.391 4.711 4.320 0.000 0.000 0.283 168 A C -0.272 177.346 177.584 0.058 0.000 1.127 168 A CA -0.552 51.532 52.037 0.077 0.000 0.810 168 A CB 0.508 19.688 19.000 0.301 0.000 1.066 168 A HN 0.085 nan 8.150 nan 0.000 0.492 169 K N 2.159 122.530 120.400 -0.048 0.000 2.297 169 K HA 0.301 4.621 4.320 0.000 0.000 0.286 169 K C -0.746 176.026 176.600 0.287 0.000 1.053 169 K CA 0.196 56.515 56.287 0.053 0.000 0.940 169 K CB 0.756 33.241 32.500 -0.024 0.000 1.019 169 K HN 0.597 nan 8.250 nan 0.000 0.475 170 L N 4.735 126.133 121.223 0.292 0.000 2.260 170 L HA 0.303 4.643 4.340 0.000 0.000 0.289 170 L C -0.355 176.820 176.870 0.509 0.000 1.057 170 L CA -0.707 54.398 54.840 0.441 0.000 0.811 170 L CB -0.002 42.338 42.059 0.467 0.000 1.184 170 L HN 0.388 nan 8.230 nan 0.000 0.429 171 Y N 3.223 123.753 120.300 0.383 0.000 2.487 171 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 171 Y C 0.002 176.156 175.900 0.422 0.000 1.076 171 Y CA -0.742 57.568 58.100 0.349 0.000 1.115 171 Y CB 2.360 40.968 38.460 0.247 0.000 1.235 171 Y HN 0.403 nan 8.280 nan 0.000 0.468 172 I N 3.210 124.098 120.570 0.530 0.000 2.362 172 I HA 0.407 4.577 4.170 0.000 0.000 0.289 172 I C -1.275 175.064 176.117 0.370 0.000 0.994 172 I CA -0.432 61.146 61.300 0.464 0.000 1.158 172 I CB 0.637 38.926 38.000 0.482 0.000 1.315 172 I HN 0.673 nan 8.210 nan 0.000 0.451 173 N N 5.465 124.337 118.700 0.286 0.000 2.370 173 N HA 0.530 5.270 4.740 0.000 0.000 0.303 173 N C -1.631 173.992 175.510 0.189 0.000 1.103 173 N CA -0.250 52.935 53.050 0.225 0.000 0.848 173 N CB 1.361 39.944 38.487 0.161 0.000 1.235 173 N HN 0.592 nan 8.380 nan 0.000 0.496 174 D N -0.043 120.464 120.400 0.178 0.000 2.648 174 D HA 0.196 4.836 4.640 0.000 0.000 0.244 174 D C -1.370 175.032 176.300 0.171 0.000 1.244 174 D CA -0.312 53.789 54.000 0.168 0.000 0.772 174 D CB 0.818 41.721 40.800 0.173 0.000 1.379 174 D HN 0.431 nan 8.370 nan 0.000 0.428 175 Y N -0.044 120.353 120.300 0.160 0.000 2.568 175 Y HA 0.580 5.130 4.550 0.000 0.000 0.327 175 Y C 0.788 176.785 175.900 0.162 0.000 1.163 175 Y CA -0.831 57.361 58.100 0.153 0.000 1.219 175 Y CB 0.511 39.099 38.460 0.212 0.000 1.308 175 Y HN 0.295 nan 8.280 nan 0.000 0.503 176 N N -0.059 118.797 118.700 0.260 0.000 2.776 176 N HA -0.179 4.562 4.740 0.000 0.000 0.250 176 N C -1.038 174.521 175.510 0.082 0.000 1.112 176 N CA 1.034 54.155 53.050 0.117 0.000 0.733 176 N CB -1.451 37.136 38.487 0.167 0.000 1.097 176 N HN 0.822 nan 8.380 nan 0.000 0.558 177 L N -0.238 121.033 121.223 0.080 0.000 3.084 177 L HA 0.242 4.582 4.340 0.000 0.000 0.238 177 L C 0.507 177.402 176.870 0.041 0.000 1.327 177 L CA -0.259 54.630 54.840 0.081 0.000 1.094 177 L CB 0.303 42.403 42.059 0.067 0.000 1.477 177 L HN -0.074 nan 8.230 nan 0.000 0.514 178 D N 0.016 120.411 120.400 -0.010 0.000 2.349 178 D HA 0.063 4.703 4.640 0.000 0.000 0.214 178 D C 0.591 176.868 176.300 -0.039 0.000 1.063 178 D CA 0.442 54.422 54.000 -0.035 0.000 0.847 178 D CB 0.834 41.600 40.800 -0.057 0.000 0.933 178 D HN 0.394 nan 8.370 nan 0.000 0.513 179 S N -0.574 115.115 115.700 -0.018 0.000 2.543 179 S HA 0.602 5.072 4.470 0.000 0.000 0.273 179 S C -0.495 174.135 174.600 0.050 0.000 1.152 179 S CA -1.041 57.161 58.200 0.003 0.000 0.910 179 S CB 1.984 65.172 63.200 -0.022 0.000 1.105 179 S HN 0.071 nan 8.310 nan 0.000 0.465 180 A N 1.538 124.378 122.820 0.034 0.000 2.531 180 A HA 0.586 4.906 4.320 0.000 0.000 0.236 180 A C 1.602 179.216 177.584 0.050 0.000 1.062 180 A CA 0.597 52.655 52.037 0.034 0.000 0.760 180 A CB -1.137 17.872 19.000 0.015 0.000 0.995 180 A HN 2.716 nan 8.150 nan 0.000 0.501 181 G N -0.101 108.724 108.800 0.042 0.000 2.217 181 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 181 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 181 G C 0.195 175.138 174.900 0.073 0.000 0.990 181 G CA 0.529 45.652 45.100 0.039 0.000 0.627 181 G HN 1.540 nan 8.290 nan 0.000 0.522 182 Y N 3.145 123.427 120.300 -0.030 0.000 2.425 182 Y HA 0.380 4.930 4.550 0.000 0.000 0.331 182 Y C 1.943 177.815 175.900 -0.047 0.000 1.157 182 Y CA 0.304 58.387 58.100 -0.028 0.000 1.372 182 Y CB 0.963 39.411 38.460 -0.020 0.000 1.253 182 Y HN 0.396 nan 8.280 nan 0.000 0.536 183 S N 3.558 118.888 115.700 -0.617 0.000 2.380 183 S HA -0.326 4.144 4.470 0.000 0.000 0.229 183 S C 1.907 176.250 174.600 -0.428 0.000 1.043 183 S CA 1.849 59.758 58.200 -0.484 0.000 1.038 183 S CB -0.386 62.529 63.200 -0.476 0.000 0.872 183 S HN 0.819 nan 8.310 nan 0.000 0.456 184 K N 0.661 120.728 120.400 -0.554 0.000 2.148 184 K HA 0.030 4.350 4.320 0.000 0.000 0.204 184 K C 1.994 178.466 176.600 -0.213 0.000 1.050 184 K CA 1.109 57.228 56.287 -0.280 0.000 0.942 184 K CB -0.235 32.227 32.500 -0.062 0.000 0.724 184 K HN 0.330 nan 8.250 nan 0.000 0.446 185 V N 2.051 121.922 119.914 -0.072 0.000 2.307 185 V HA -0.253 3.868 4.120 0.000 0.000 0.245 185 V C 1.819 177.832 176.094 -0.136 0.000 1.045 185 V CA 1.767 64.034 62.300 -0.055 0.000 1.024 185 V CB -0.547 31.301 31.823 0.042 0.000 0.651 185 V HN 0.388 nan 8.190 nan 0.000 0.449 186 N N 1.026 119.641 118.700 -0.142 0.000 2.120 186 N HA -0.123 4.617 4.740 0.000 0.000 0.188 186 N C 1.878 177.267 175.510 -0.202 0.000 1.024 186 N CA 1.688 54.649 53.050 -0.149 0.000 0.852 186 N CB -0.749 37.660 38.487 -0.130 0.000 1.003 186 N HN 0.524 nan 8.380 nan 0.000 0.424 187 G N 0.703 109.341 108.800 -0.271 0.000 2.408 187 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 187 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 187 G C 1.600 176.164 174.900 -0.560 0.000 1.150 187 G CA 0.844 45.749 45.100 -0.324 0.000 0.776 187 G HN 0.220 nan 8.290 nan 0.000 0.542 188 M N 0.710 119.893 119.600 -0.694 0.000 2.132 188 M HA 0.051 4.532 4.480 0.000 0.000 0.263 188 M C 2.431 178.576 176.300 -0.259 0.000 1.065 188 M CA 1.272 56.212 55.300 -0.599 0.000 1.122 188 M CB -0.433 31.972 32.600 -0.326 0.000 1.365 188 M HN -0.000 nan 8.290 nan 0.000 0.411 189 V N 0.264 120.056 119.914 -0.204 0.000 2.261 189 V HA -0.255 3.865 4.120 0.000 0.000 0.246 189 V C 2.567 178.554 176.094 -0.178 0.000 1.047 189 V CA 2.109 64.322 62.300 -0.146 0.000 1.015 189 V CB -1.476 30.279 31.823 -0.114 0.000 0.642 189 V HN 0.753 nan 8.190 nan 0.000 0.446 190 S N -0.433 115.140 115.700 -0.212 0.000 2.382 190 S HA -0.283 4.188 4.470 0.000 0.000 0.228 190 S C 1.843 176.202 174.600 -0.401 0.000 1.027 190 S CA 1.910 59.948 58.200 -0.270 0.000 0.991 190 S CB -0.727 62.304 63.200 -0.281 0.000 0.823 190 S HN 0.720 nan 8.310 nan 0.000 0.469 191 H N 0.904 119.682 119.070 -0.487 0.000 2.326 191 H HA 0.103 4.659 4.556 0.000 0.000 0.301 191 H C 2.243 176.918 175.328 -1.089 0.000 1.081 191 H CA 1.629 57.119 56.048 -0.930 0.000 1.334 191 H CB -0.427 28.745 29.762 -0.984 0.000 1.385 191 H HN 0.228 nan 8.280 nan 0.000 0.504 192 V N 0.889 120.555 119.914 -0.413 0.000 2.407 192 V HA -0.258 3.863 4.120 0.000 0.000 0.248 192 V C 2.098 178.129 176.094 -0.106 0.000 1.055 192 V CA 1.760 63.998 62.300 -0.102 0.000 1.049 192 V CB -0.348 31.485 31.823 0.017 0.000 0.662 192 V HN 0.385 nan 8.190 nan 0.000 0.455 193 K N 0.039 120.342 120.400 -0.162 0.000 2.032 193 K HA -0.248 4.072 4.320 0.000 0.000 0.209 193 K C 2.307 178.839 176.600 -0.114 0.000 1.048 193 K CA 1.834 58.050 56.287 -0.119 0.000 0.927 193 K CB -0.228 32.195 32.500 -0.129 0.000 0.712 193 K HN 0.374 nan 8.250 nan 0.000 0.441 194 K N 0.057 120.332 120.400 -0.209 0.000 2.026 194 K HA -0.168 4.152 4.320 0.000 0.000 0.208 194 K C 1.894 178.502 176.600 0.014 0.000 1.048 194 K CA 1.434 57.627 56.287 -0.156 0.000 0.929 194 K CB -0.046 32.281 32.500 -0.287 0.000 0.713 194 K HN 0.178 nan 8.250 nan 0.000 0.439 195 W N 1.269 122.567 121.300 -0.004 0.000 2.363 195 W HA -0.116 4.544 4.660 0.000 0.000 0.296 195 W C 1.923 178.405 176.519 -0.062 0.000 1.212 195 W CA 0.619 57.948 57.345 -0.028 0.000 1.260 195 W CB -0.888 28.547 29.460 -0.042 0.000 1.131 195 W HN 0.134 nan 8.180 nan 0.000 0.530 196 L N 0.018 121.320 121.223 0.131 0.000 2.093 196 L HA -0.118 4.222 4.340 0.000 0.000 0.208 196 L C 2.601 179.490 176.870 0.031 0.000 1.085 196 L CA 1.311 56.175 54.840 0.040 0.000 0.755 196 L CB -1.116 40.942 42.059 -0.001 0.000 0.904 196 L HN -0.133 nan 8.230 nan 0.000 0.435 197 A N -0.148 122.689 122.820 0.028 0.000 2.067 197 A HA -0.031 4.289 4.320 0.000 0.000 0.219 197 A C 2.302 179.908 177.584 0.036 0.000 1.158 197 A CA 1.405 53.453 52.037 0.018 0.000 0.661 197 A CB -0.433 18.568 19.000 0.001 0.000 0.801 197 A HN 0.380 nan 8.150 nan 0.000 0.452 198 A N -1.929 120.931 122.820 0.067 0.000 2.251 198 A HA 0.424 4.744 4.320 0.000 0.000 0.209 198 A C 1.720 179.336 177.584 0.054 0.000 1.187 198 A CA 1.152 53.233 52.037 0.074 0.000 0.823 198 A CB -0.714 18.359 19.000 0.122 0.000 0.846 198 A HN 1.789 nan 8.150 nan 0.000 0.486 199 G N -0.792 108.033 108.800 0.041 0.000 2.157 199 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 199 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 199 G C 0.104 175.012 174.900 0.012 0.000 0.982 199 G CA 0.067 45.180 45.100 0.023 0.000 0.650 199 G HN 0.445 nan 8.290 nan 0.000 0.527 200 I N 2.799 123.376 120.570 0.012 0.000 2.517 200 I HA 0.177 4.347 4.170 0.000 0.000 0.285 200 I C -1.227 174.831 176.117 -0.099 0.000 1.106 200 I CA -1.617 59.661 61.300 -0.035 0.000 1.402 200 I CB 0.869 38.830 38.000 -0.066 0.000 1.399 200 I HN -0.056 nan 8.210 nan 0.000 0.535 201 P HA 0.138 nan 4.420 nan 0.000 0.244 201 P C -0.422 176.753 177.300 -0.208 0.000 1.723 201 P CA 0.363 63.420 63.100 -0.071 0.000 1.110 201 P CB -0.401 31.319 31.700 0.034 0.000 1.972 202 I N 2.452 122.802 120.570 -0.368 0.000 2.306 202 I HA 0.159 4.329 4.170 0.000 0.000 0.288 202 I C 1.036 177.019 176.117 -0.224 0.000 1.036 202 I CA -0.415 60.574 61.300 -0.519 0.000 1.221 202 I CB 1.253 38.875 38.000 -0.630 0.000 1.385 202 I HN -0.010 nan 8.210 nan 0.000 0.472 203 D N 4.675 124.992 120.400 -0.137 0.000 2.194 203 D HA 0.078 4.718 4.640 0.000 0.000 0.204 203 D C 0.918 177.047 176.300 -0.284 0.000 0.964 203 D CA 0.722 54.639 54.000 -0.138 0.000 0.846 203 D CB 0.680 41.447 40.800 -0.054 0.000 0.962 203 D HN 0.680 nan 8.370 nan 0.000 0.490 204 G N -0.340 108.147 108.800 -0.522 0.000 2.684 204 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 204 G HA3 0.591 4.551 3.960 0.000 0.000 0.290 204 G C -1.465 173.091 174.900 -0.572 0.000 1.425 204 G CA -0.652 43.953 45.100 -0.826 0.000 0.822 204 G HN -0.023 nan 8.290 nan 0.000 0.482 205 I N 0.729 121.152 120.570 -0.244 0.000 2.406 205 I HA 0.526 4.696 4.170 0.000 0.000 0.290 205 I C 0.552 176.851 176.117 0.304 0.000 0.999 205 I CA -0.795 60.555 61.300 0.084 0.000 1.124 205 I CB 2.216 40.261 38.000 0.076 0.000 1.289 205 I HN 0.584 nan 8.210 nan 0.000 0.441 206 G N 3.071 112.131 108.800 0.434 0.000 2.368 206 G HA2 0.412 4.372 3.960 0.000 0.000 0.320 206 G HA3 0.412 4.372 3.960 0.000 0.000 0.320 206 G C -0.862 174.165 174.900 0.211 0.000 1.158 206 G CA -0.280 45.049 45.100 0.381 0.000 0.912 206 G HN 0.468 nan 8.290 nan 0.000 0.456 207 S N 1.657 117.448 115.700 0.152 0.000 2.498 207 S HA 0.201 4.672 4.470 0.000 0.000 0.324 207 S C 1.299 175.921 174.600 0.037 0.000 1.071 207 S CA -0.594 57.664 58.200 0.097 0.000 1.113 207 S CB 1.002 64.250 63.200 0.081 0.000 0.976 207 S HN 0.670 nan 8.310 nan 0.000 0.462 208 Q N 2.289 122.097 119.800 0.012 0.000 2.045 208 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 208 Q C 0.098 175.953 176.000 -0.242 0.000 0.991 208 Q CA 1.487 57.201 55.803 -0.149 0.000 0.851 208 Q CB -0.345 28.346 28.738 -0.079 0.000 0.911 208 Q HN 0.922 nan 8.270 nan 0.000 0.418 209 T N 0.404 114.898 114.554 -0.101 0.000 4.047 209 T HA -0.123 4.227 4.350 0.000 0.000 0.362 209 T C -0.835 173.792 174.700 -0.122 0.000 0.757 209 T CA 0.225 62.277 62.100 -0.080 0.000 1.975 209 T CB -1.706 67.123 68.868 -0.064 0.000 1.820 209 T HN 0.368 nan 8.240 nan 0.000 0.851 210 H N 1.179 120.299 119.070 0.084 0.000 2.820 210 H HA 0.490 5.046 4.556 0.000 0.000 0.278 210 H C 0.796 176.162 175.328 0.064 0.000 1.142 210 H CA -0.220 55.900 56.048 0.119 0.000 1.346 210 H CB 0.381 30.265 29.762 0.204 0.000 1.438 210 H HN 0.450 nan 8.280 nan 0.000 0.473 211 L N 1.457 122.744 121.223 0.108 0.000 2.332 211 L HA 0.541 4.881 4.340 0.000 0.000 0.269 211 L C 1.278 178.156 176.870 0.014 0.000 1.016 211 L CA -1.058 53.800 54.840 0.029 0.000 0.809 211 L CB 1.530 43.564 42.059 -0.041 0.000 1.280 211 L HN 0.485 nan 8.230 nan 0.000 0.447 212 G N -0.255 108.540 108.800 -0.008 0.000 2.511 212 G HA2 0.603 4.564 3.960 0.000 0.000 0.316 212 G HA3 0.603 4.564 3.960 0.000 0.000 0.316 212 G C -0.607 174.277 174.900 -0.026 0.000 1.210 212 G CA -0.539 44.552 45.100 -0.015 0.000 0.969 212 G HN 0.769 nan 8.290 nan 0.000 0.492 213 A N -1.169 121.639 122.820 -0.020 0.000 2.511 213 A HA 0.519 4.839 4.320 0.000 0.000 0.242 213 A C 1.595 179.165 177.584 -0.024 0.000 1.069 213 A CA 1.232 53.257 52.037 -0.021 0.000 0.763 213 A CB -0.287 18.708 19.000 -0.009 0.000 1.001 213 A HN 2.559 nan 8.150 nan 0.000 0.498 214 G N 0.690 109.474 108.800 -0.028 0.000 2.225 214 G HA2 -0.046 3.914 3.960 0.000 0.000 0.254 214 G HA3 -0.046 3.914 3.960 0.000 0.000 0.254 214 G C 1.060 175.941 174.900 -0.033 0.000 0.988 214 G CA 0.944 46.029 45.100 -0.026 0.000 0.625 214 G HN 2.047 nan 8.290 nan 0.000 0.527 215 A N 0.682 123.476 122.820 -0.042 0.000 2.238 215 A HA 0.548 4.868 4.320 0.000 0.000 0.208 215 A C 2.478 180.030 177.584 -0.053 0.000 1.177 215 A CA 1.553 53.562 52.037 -0.046 0.000 0.804 215 A CB -0.605 18.367 19.000 -0.047 0.000 0.823 215 A HN 1.524 nan 8.150 nan 0.000 0.482 216 G N 0.845 109.607 108.800 -0.063 0.000 2.446 216 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 216 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 216 G C 1.883 176.758 174.900 -0.043 0.000 1.168 216 G CA 1.539 46.598 45.100 -0.069 0.000 0.771 216 G HN 0.856 nan 8.290 nan 0.000 0.551 217 S N 0.695 116.376 115.700 -0.031 0.000 2.469 217 S HA 0.231 4.701 4.470 0.000 0.000 0.238 217 S C 2.262 176.852 174.600 -0.017 0.000 0.998 217 S CA 1.299 59.487 58.200 -0.020 0.000 0.957 217 S CB -0.141 63.050 63.200 -0.015 0.000 0.764 217 S HN 0.592 nan 8.310 nan 0.000 0.514 218 A N 0.873 123.680 122.820 -0.022 0.000 2.178 218 A HA 0.401 4.721 4.320 0.000 0.000 0.211 218 A C 2.099 179.675 177.584 -0.014 0.000 1.157 218 A CA 0.494 52.520 52.037 -0.017 0.000 0.780 218 A CB -0.484 18.501 19.000 -0.024 0.000 0.828 218 A HN 0.403 nan 8.150 nan 0.000 0.476 219 V N 0.151 120.055 119.914 -0.017 0.000 2.407 219 V HA -0.284 3.836 4.120 0.000 0.000 0.248 219 V C 3.033 179.128 176.094 0.002 0.000 1.055 219 V CA 1.874 64.168 62.300 -0.010 0.000 1.049 219 V CB -1.180 30.633 31.823 -0.017 0.000 0.662 219 V HN 0.591 nan 8.190 nan 0.000 0.455 220 A N 0.714 123.535 122.820 0.001 0.000 1.883 220 A HA -0.159 4.161 4.320 0.000 0.000 0.217 220 A C 2.438 180.027 177.584 0.008 0.000 1.186 220 A CA 2.178 54.219 52.037 0.007 0.000 0.624 220 A CB -1.277 17.725 19.000 0.005 0.000 0.822 220 A HN 0.533 nan 8.150 nan 0.000 0.444 221 G N -0.865 107.938 108.800 0.005 0.000 2.408 221 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 221 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 221 G C 1.728 176.633 174.900 0.009 0.000 1.150 221 G CA 1.369 46.473 45.100 0.006 0.000 0.776 221 G HN 0.815 nan 8.290 nan 0.000 0.542 222 A N 0.720 123.546 122.820 0.011 0.000 1.902 222 A HA 0.067 4.387 4.320 0.000 0.000 0.217 222 A C 2.418 180.014 177.584 0.019 0.000 1.181 222 A CA 1.251 53.298 52.037 0.017 0.000 0.623 222 A CB -0.405 18.604 19.000 0.016 0.000 0.818 222 A HN 0.351 nan 8.150 nan 0.000 0.443 223 L N -0.416 120.819 121.223 0.021 0.000 2.093 223 L HA -0.186 4.154 4.340 0.000 0.000 0.208 223 L C 2.242 179.122 176.870 0.018 0.000 1.085 223 L CA 1.182 56.038 54.840 0.026 0.000 0.755 223 L CB -0.731 41.347 42.059 0.032 0.000 0.904 223 L HN 0.373 nan 8.230 nan 0.000 0.435 224 N N 0.477 119.184 118.700 0.012 0.000 2.166 224 N HA -0.139 4.601 4.740 0.000 0.000 0.186 224 N C 1.879 177.389 175.510 -0.000 0.000 1.019 224 N CA 1.537 54.591 53.050 0.005 0.000 0.856 224 N CB -0.244 38.245 38.487 0.003 0.000 0.993 224 N HN 0.300 nan 8.380 nan 0.000 0.426 225 A N 1.076 123.896 122.820 -0.000 0.000 1.898 225 A HA -0.007 4.313 4.320 0.000 0.000 0.216 225 A C 2.327 179.903 177.584 -0.013 0.000 1.181 225 A CA 0.790 52.822 52.037 -0.008 0.000 0.620 225 A CB -0.690 18.308 19.000 -0.005 0.000 0.819 225 A HN 0.211 nan 8.150 nan 0.000 0.442 226 L N -0.704 120.517 121.223 -0.003 0.000 2.191 226 L HA -0.173 4.167 4.340 0.000 0.000 0.212 226 L C 2.930 179.796 176.870 -0.006 0.000 1.103 226 L CA 0.823 55.662 54.840 -0.003 0.000 0.769 226 L CB -0.466 41.604 42.059 0.019 0.000 0.908 226 L HN 0.445 nan 8.230 nan 0.000 0.438 227 A N -1.096 121.722 122.820 -0.003 0.000 2.121 227 A HA -0.137 4.183 4.320 0.000 0.000 0.218 227 A C 2.413 179.988 177.584 -0.016 0.000 1.154 227 A CA 1.573 53.607 52.037 -0.006 0.000 0.679 227 A CB -0.339 18.660 19.000 -0.001 0.000 0.795 227 A HN 0.331 nan 8.150 nan 0.000 0.458 228 S N -0.598 115.089 115.700 -0.022 0.000 2.522 228 S HA 0.180 4.650 4.470 0.000 0.000 0.227 228 S C 2.031 176.606 174.600 -0.040 0.000 0.986 228 S CA 0.594 58.776 58.200 -0.030 0.000 0.929 228 S CB -0.164 63.016 63.200 -0.033 0.000 0.769 228 S HN 0.754 nan 8.310 nan 0.000 0.529 229 A N 0.862 123.657 122.820 -0.042 0.000 2.019 229 A HA 0.307 4.627 4.320 0.000 0.000 0.219 229 A C 1.837 179.394 177.584 -0.046 0.000 1.164 229 A CA 1.326 53.332 52.037 -0.052 0.000 0.644 229 A CB -0.789 18.184 19.000 -0.044 0.000 0.805 229 A HN 0.943 nan 8.150 nan 0.000 0.449 230 G N -1.508 107.270 108.800 -0.037 0.000 2.144 230 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 230 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 230 G C 0.441 175.319 174.900 -0.037 0.000 0.988 230 G CA 0.767 45.846 45.100 -0.034 0.000 0.659 230 G HN 1.431 nan 8.290 nan 0.000 0.522 231 T N -1.791 112.736 114.554 -0.045 0.000 2.868 231 T HA 0.528 4.879 4.350 0.000 0.000 0.292 231 T C 1.393 176.063 174.700 -0.051 0.000 1.028 231 T CA 0.562 62.623 62.100 -0.064 0.000 1.059 231 T CB 1.950 70.759 68.868 -0.098 0.000 0.991 231 T HN 0.396 nan 8.240 nan 0.000 0.531 232 K N 0.907 121.275 120.400 -0.054 0.000 2.097 232 K HA -0.089 4.231 4.320 0.000 0.000 0.206 232 K C 0.808 177.401 176.600 -0.011 0.000 1.049 232 K CA 1.323 57.595 56.287 -0.025 0.000 0.933 232 K CB 0.045 32.536 32.500 -0.015 0.000 0.717 232 K HN 0.903 nan 8.250 nan 0.000 0.442 233 E N -0.237 119.940 120.200 -0.037 0.000 2.458 233 E HA 0.405 4.755 4.350 0.000 0.000 0.278 233 E C -0.706 175.881 176.600 -0.021 0.000 1.004 233 E CA -1.132 55.275 56.400 0.011 0.000 0.823 233 E CB 1.353 31.114 29.700 0.103 0.000 1.396 233 E HN 0.211 nan 8.360 nan 0.000 0.463 234 I N -2.898 117.724 120.570 0.087 0.000 3.095 234 I HA 0.936 5.106 4.170 0.000 0.000 0.310 234 I C -1.503 174.782 176.117 0.280 0.000 1.196 234 I CA -1.169 60.221 61.300 0.150 0.000 0.985 234 I CB 2.256 40.313 38.000 0.095 0.000 1.250 234 I HN 0.789 nan 8.210 nan 0.000 0.446 235 A N 3.510 126.538 122.820 0.347 0.000 2.604 235 A HA 0.721 5.041 4.320 0.000 0.000 0.295 235 A C -1.313 176.391 177.584 0.200 0.000 1.067 235 A CA -0.563 51.642 52.037 0.280 0.000 0.683 235 A CB 1.508 20.719 19.000 0.352 0.000 1.281 235 A HN 0.710 nan 8.150 nan 0.000 0.407 236 I N 2.530 123.186 120.570 0.143 0.000 2.301 236 I HA 0.198 4.368 4.170 0.000 0.000 0.292 236 I C 1.541 177.718 176.117 0.100 0.000 1.046 236 I CA 0.192 61.549 61.300 0.094 0.000 1.282 236 I CB 1.530 39.572 38.000 0.071 0.000 1.409 236 I HN 0.917 nan 8.210 nan 0.000 0.484 237 T N 1.152 115.736 114.554 0.051 0.000 3.040 237 T HA 0.149 4.499 4.350 0.000 0.000 0.252 237 T C 0.725 175.420 174.700 -0.008 0.000 1.064 237 T CA 0.286 62.401 62.100 0.026 0.000 1.110 237 T CB 0.091 68.946 68.868 -0.021 0.000 0.921 237 T HN 0.592 nan 8.240 nan 0.000 0.480 238 E N 1.098 121.209 120.200 -0.148 0.000 4.139 238 E HA 0.336 4.686 4.350 0.000 0.000 0.227 238 E C -1.254 175.182 176.600 -0.273 0.000 1.187 238 E CA -0.519 55.747 56.400 -0.224 0.000 1.324 238 E CB 0.735 29.898 29.700 -0.894 0.000 1.207 238 E HN 0.203 nan 8.360 nan 0.000 0.422 239 L N 2.942 124.158 121.223 -0.011 0.000 2.455 239 L HA 0.175 4.515 4.340 0.000 0.000 0.272 239 L C -0.693 176.301 176.870 0.206 0.000 1.174 239 L CA 0.642 55.505 54.840 0.038 0.000 0.869 239 L CB 0.142 42.262 42.059 0.102 0.000 1.130 239 L HN 0.233 nan 8.230 nan 0.000 0.474 240 D N 4.207 124.714 120.400 0.179 0.000 2.769 240 D HA 0.445 5.085 4.640 0.000 0.000 0.219 240 D C -1.082 175.289 176.300 0.118 0.000 1.245 240 D CA -0.341 53.834 54.000 0.291 0.000 0.801 240 D CB 0.420 41.512 40.800 0.486 0.000 1.598 240 D HN 0.395 nan 8.370 nan 0.000 0.485 241 I N 0.746 121.337 120.570 0.035 0.000 2.478 241 I HA 0.612 4.782 4.170 0.000 0.000 0.287 241 I C 0.245 176.381 176.117 0.031 0.000 1.042 241 I CA -1.340 59.920 61.300 -0.067 0.000 1.067 241 I CB 1.992 39.786 38.000 -0.343 0.000 1.233 241 I HN 0.680 nan 8.210 nan 0.000 0.431 242 A N 4.251 127.086 122.820 0.026 0.000 2.567 242 A HA 0.427 4.747 4.320 0.000 0.000 0.240 242 A C 1.376 178.980 177.584 0.032 0.000 1.053 242 A CA 1.085 53.139 52.037 0.028 0.000 0.755 242 A CB -0.378 18.623 19.000 0.001 0.000 0.978 242 A HN 1.386 nan 8.150 nan 0.000 0.507 243 G N 1.539 110.369 108.800 0.050 0.000 2.284 243 G HA2 0.087 4.047 3.960 0.000 0.000 0.247 243 G HA3 0.087 4.047 3.960 0.000 0.000 0.247 243 G C 1.181 176.135 174.900 0.089 0.000 1.012 243 G CA 1.121 46.252 45.100 0.051 0.000 0.618 243 G HN 2.671 nan 8.290 nan 0.000 0.521 244 A N -0.936 121.971 122.820 0.144 0.000 2.748 244 A HA 0.123 4.443 4.320 0.000 0.000 0.297 244 A C 1.493 179.225 177.584 0.246 0.000 1.508 244 A CA 2.019 54.232 52.037 0.293 0.000 0.799 244 A CB -2.109 17.059 19.000 0.280 0.000 1.011 244 A HN 2.605 nan 8.150 nan 0.000 0.500 245 S N -0.663 115.126 115.700 0.147 0.000 2.573 245 S HA 0.453 4.923 4.470 0.000 0.000 0.277 245 S C 1.276 175.965 174.600 0.149 0.000 1.346 245 S CA 0.264 58.527 58.200 0.105 0.000 1.034 245 S CB 1.304 64.534 63.200 0.051 0.000 0.879 245 S HN 0.956 nan 8.310 nan 0.000 0.528 246 S N 2.276 118.033 115.700 0.095 0.000 2.368 246 S HA -0.090 4.380 4.470 0.000 0.000 0.224 246 S C 2.013 176.657 174.600 0.073 0.000 1.029 246 S CA 1.597 59.847 58.200 0.084 0.000 0.988 246 S CB -0.881 62.339 63.200 0.033 0.000 0.838 246 S HN 0.892 nan 8.310 nan 0.000 0.462 247 T N 2.344 116.923 114.554 0.043 0.000 2.684 247 T HA -0.140 4.210 4.350 0.000 0.000 0.267 247 T C 1.474 176.183 174.700 0.015 0.000 1.036 247 T CA 1.484 63.597 62.100 0.022 0.000 1.148 247 T CB -0.511 68.363 68.868 0.011 0.000 0.863 247 T HN 0.309 nan 8.240 nan 0.000 0.436 248 D N -0.124 120.280 120.400 0.006 0.000 2.084 248 D HA -0.062 4.578 4.640 0.000 0.000 0.194 248 D C 1.967 178.219 176.300 -0.081 0.000 0.990 248 D CA 1.178 55.144 54.000 -0.056 0.000 0.826 248 D CB -0.363 40.374 40.800 -0.106 0.000 0.971 248 D HN 0.378 nan 8.370 nan 0.000 0.453 249 Y N 0.825 121.116 120.300 -0.016 0.000 2.181 249 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 249 Y C 2.498 178.365 175.900 -0.055 0.000 1.146 249 Y CA 0.562 58.644 58.100 -0.030 0.000 1.164 249 Y CB -0.445 37.997 38.460 -0.030 0.000 0.982 249 Y HN -0.170 nan 8.280 nan 0.000 0.515 250 V N -0.001 119.974 119.914 0.103 0.000 2.427 250 V HA -0.300 3.820 4.120 0.000 0.000 0.248 250 V C 1.747 177.846 176.094 0.008 0.000 1.051 250 V CA 2.045 64.362 62.300 0.028 0.000 1.048 250 V CB -0.690 31.139 31.823 0.010 0.000 0.666 250 V HN 0.469 nan 8.190 nan 0.000 0.456 251 N N -0.064 118.638 118.700 0.003 0.000 2.104 251 N HA -0.161 4.579 4.740 0.000 0.000 0.190 251 N C 1.751 177.253 175.510 -0.014 0.000 1.024 251 N CA 1.411 54.456 53.050 -0.010 0.000 0.853 251 N CB -0.146 38.330 38.487 -0.019 0.000 1.008 251 N HN 0.304 nan 8.380 nan 0.000 0.424 252 V N 0.617 120.515 119.914 -0.026 0.000 2.358 252 V HA -0.155 3.965 4.120 0.000 0.000 0.246 252 V C 2.210 178.301 176.094 -0.006 0.000 1.047 252 V CA 1.178 63.462 62.300 -0.027 0.000 1.035 252 V CB -0.340 31.441 31.823 -0.069 0.000 0.658 252 V HN 0.147 nan 8.190 nan 0.000 0.452 253 V N 0.705 120.610 119.914 -0.014 0.000 2.343 253 V HA -0.230 3.890 4.120 0.000 0.000 0.247 253 V C 2.317 178.423 176.094 0.020 0.000 1.051 253 V CA 2.085 64.349 62.300 -0.061 0.000 1.036 253 V CB -0.818 30.924 31.823 -0.136 0.000 0.654 253 V HN 0.559 nan 8.190 nan 0.000 0.451 254 N N 0.371 119.077 118.700 0.009 0.000 2.244 254 N HA -0.062 4.678 4.740 0.000 0.000 0.183 254 N C 1.891 177.419 175.510 0.029 0.000 1.016 254 N CA 1.451 54.511 53.050 0.017 0.000 0.866 254 N CB -0.463 38.025 38.487 0.001 0.000 0.980 254 N HN 0.480 nan 8.380 nan 0.000 0.430 255 A N 0.348 123.183 122.820 0.026 0.000 1.883 255 A HA -0.201 4.120 4.320 0.000 0.000 0.217 255 A C 2.698 180.311 177.584 0.047 0.000 1.186 255 A CA 1.669 53.722 52.037 0.027 0.000 0.624 255 A CB -1.214 17.796 19.000 0.017 0.000 0.822 255 A HN 0.486 nan 8.150 nan 0.000 0.444 256 c N -1.331 117.318 118.600 0.082 0.000 2.466 256 c HA 0.064 4.634 4.570 0.000 0.000 0.278 256 c C 2.480 176.634 174.090 0.106 0.000 1.288 256 c CA 0.978 57.379 56.329 0.122 0.000 1.722 256 c CB -1.399 41.243 42.510 0.219 0.000 2.017 256 c HN 0.593 nan 8.230 nan 0.000 0.488 257 L N 2.202 123.507 121.223 0.138 0.000 2.043 257 L HA -0.082 4.258 4.340 0.000 0.000 0.212 257 L C 1.675 178.542 176.870 -0.005 0.000 1.075 257 L CA 2.065 56.930 54.840 0.042 0.000 0.752 257 L CB -0.776 41.308 42.059 0.042 0.000 0.891 257 L HN 0.406 nan 8.230 nan 0.000 0.432 258 N N -0.487 118.220 118.700 0.013 0.000 2.314 258 N HA 0.022 4.762 4.740 0.000 0.000 0.200 258 N C -0.130 175.383 175.510 0.006 0.000 1.135 258 N CA 0.114 53.168 53.050 0.007 0.000 0.835 258 N CB 0.109 38.602 38.487 0.009 0.000 0.989 258 N HN 0.400 nan 8.380 nan 0.000 0.478 259 Q N 0.182 119.987 119.800 0.008 0.000 2.327 259 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 259 Q C 0.352 176.352 176.000 -0.000 0.000 1.022 259 Q CA -0.625 55.183 55.803 0.008 0.000 0.773 259 Q CB 1.499 30.248 28.738 0.020 0.000 1.251 259 Q HN 0.058 nan 8.270 nan 0.000 0.457 260 A N 4.804 127.623 122.820 -0.003 0.000 1.948 260 A HA -0.195 4.125 4.320 0.000 0.000 0.220 260 A C 1.351 178.934 177.584 -0.002 0.000 1.177 260 A CA 1.750 53.782 52.037 -0.008 0.000 0.636 260 A CB -0.271 18.726 19.000 -0.005 0.000 0.815 260 A HN 0.806 nan 8.150 nan 0.000 0.449 261 K N -1.441 118.964 120.400 0.010 0.000 2.366 261 K HA -0.003 4.317 4.320 0.000 0.000 0.198 261 K C 0.437 177.063 176.600 0.043 0.000 1.044 261 K CA 0.225 56.526 56.287 0.023 0.000 0.973 261 K CB -0.366 32.146 32.500 0.020 0.000 0.767 261 K HN 0.438 nan 8.250 nan 0.000 0.475 262 c N 2.420 121.040 118.600 0.033 0.000 2.520 262 c HA 0.091 4.661 4.570 0.000 0.000 0.369 262 c C 1.990 176.080 174.090 0.001 0.000 1.244 262 c CA -0.775 55.584 56.329 0.049 0.000 1.677 262 c CB -0.796 41.748 42.510 0.057 0.000 2.324 262 c HN 0.355 nan 8.230 nan 0.000 0.557 263 V N 4.772 124.701 119.914 0.025 0.000 3.235 263 V HA 0.501 4.621 4.120 0.000 0.000 0.259 263 V C 0.998 176.904 176.094 -0.314 0.000 1.133 263 V CA 1.158 63.417 62.300 -0.068 0.000 1.128 263 V CB -0.892 30.985 31.823 0.091 0.000 0.757 263 V HN 1.084 nan 8.190 nan 0.000 0.469 264 G N -0.769 107.859 108.800 -0.286 0.000 2.451 264 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 264 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 264 G C -1.847 172.989 174.900 -0.107 0.000 1.427 264 G CA -0.735 44.028 45.100 -0.562 0.000 0.792 264 G HN 0.164 nan 8.290 nan 0.000 0.498 265 I N 0.415 120.994 120.570 0.015 0.000 2.582 265 I HA 0.492 4.662 4.170 0.000 0.000 0.292 265 I C -0.516 175.762 176.117 0.269 0.000 1.066 265 I CA -0.678 60.700 61.300 0.129 0.000 1.053 265 I CB 2.791 40.788 38.000 -0.005 0.000 1.241 265 I HN 0.365 nan 8.210 nan 0.000 0.421 266 T N 5.064 119.768 114.554 0.250 0.000 2.786 266 T HA 0.407 4.757 4.350 0.000 0.000 0.283 266 T C -0.288 174.520 174.700 0.179 0.000 0.992 266 T CA -0.443 61.789 62.100 0.220 0.000 0.954 266 T CB 1.688 70.665 68.868 0.182 0.000 0.934 266 T HN 0.144 nan 8.240 nan 0.000 0.440 267 V N 3.693 123.692 119.914 0.142 0.000 2.498 267 V HA 0.203 4.323 4.120 0.000 0.000 0.279 267 V C 0.343 176.518 176.094 0.136 0.000 1.048 267 V CA -0.881 61.525 62.300 0.177 0.000 0.967 267 V CB 1.104 33.043 31.823 0.195 0.000 0.988 267 V HN 0.896 nan 8.190 nan 0.000 0.473 268 W N 6.008 127.315 121.300 0.011 0.000 1.224 268 W HA 0.462 5.122 4.660 0.000 0.000 0.503 268 W C 0.638 177.171 176.519 0.025 0.000 0.592 268 W CA 0.801 58.138 57.345 -0.014 0.000 2.414 268 W CB 0.071 29.557 29.460 0.043 0.000 1.352 268 W HN 0.898 nan 8.180 nan 0.000 0.226 269 G N 0.112 108.772 108.800 -0.235 0.000 2.362 269 G HA2 -0.095 3.865 3.960 0.000 0.000 0.656 269 G HA3 -0.095 3.865 3.960 0.000 0.000 0.656 269 G C -0.667 174.137 174.900 -0.161 0.000 1.376 269 G CA -0.633 44.342 45.100 -0.210 0.000 0.971 269 G HN 0.053 nan 8.290 nan 0.000 0.636 270 V N 0.521 120.339 119.914 -0.159 0.000 2.602 270 V HA 0.643 4.763 4.120 0.000 0.000 0.235 270 V C 1.687 177.804 176.094 0.038 0.000 1.087 270 V CA 2.072 64.298 62.300 -0.123 0.000 1.117 270 V CB -0.190 31.492 31.823 -0.235 0.000 0.820 270 V HN 1.906 nan 8.190 nan 0.000 0.490 271 A N -0.218 122.563 122.820 -0.065 0.000 2.337 271 A HA 0.450 4.770 4.320 0.000 0.000 0.329 271 A C 0.636 178.152 177.584 -0.113 0.000 1.146 271 A CA -0.363 51.580 52.037 -0.156 0.000 0.800 271 A CB 0.790 19.362 19.000 -0.712 0.000 1.220 271 A HN 0.321 nan 8.150 nan 0.000 0.472 272 D N 2.311 122.669 120.400 -0.069 0.000 2.191 272 D HA -0.179 4.461 4.640 0.000 0.000 0.190 272 D C -0.644 175.651 176.300 -0.007 0.000 1.007 272 D CA 2.445 56.438 54.000 -0.011 0.000 0.865 272 D CB -1.216 39.579 40.800 -0.009 0.000 0.929 272 D HN 0.500 nan 8.370 nan 0.000 0.447 273 P HA -0.117 nan 4.420 nan 0.000 0.219 273 P C 0.497 177.839 177.300 0.071 0.000 1.146 273 P CA 1.282 64.392 63.100 0.016 0.000 0.808 273 P CB 0.054 31.768 31.700 0.023 0.000 0.779 274 D N -0.678 119.758 120.400 0.059 0.000 2.328 274 D HA 0.038 4.679 4.640 0.000 0.000 0.221 274 D C 0.741 177.111 176.300 0.115 0.000 1.072 274 D CA 0.279 54.340 54.000 0.101 0.000 0.850 274 D CB 0.127 40.971 40.800 0.073 0.000 0.922 274 D HN 0.127 nan 8.370 nan 0.000 0.516 275 S N 0.911 116.693 115.700 0.136 0.000 2.580 275 S HA 0.078 4.548 4.470 0.000 0.000 0.274 275 S C 1.234 176.025 174.600 0.319 0.000 1.329 275 S CA -0.849 57.498 58.200 0.245 0.000 1.036 275 S CB 0.665 64.000 63.200 0.225 0.000 0.919 275 S HN 0.352 nan 8.310 nan 0.000 0.515 276 W N 5.038 126.424 121.300 0.143 0.000 2.699 276 W HA 0.177 4.838 4.660 0.000 0.000 0.249 276 W C 0.324 176.895 176.519 0.087 0.000 1.280 276 W CA -0.058 57.366 57.345 0.132 0.000 1.345 276 W CB -0.771 28.810 29.460 0.201 0.000 1.128 276 W HN 0.656 nan 8.180 nan 0.000 0.642 277 R N 1.327 121.719 120.500 -0.179 0.000 2.776 277 R HA 0.077 4.417 4.340 0.000 0.000 0.391 277 R C 1.862 178.124 176.300 -0.064 0.000 1.116 277 R CA 0.522 56.438 56.100 -0.306 0.000 1.056 277 R CB 0.252 30.304 30.300 -0.414 0.000 1.369 277 R HN 0.066 nan 8.270 nan 0.000 0.590 278 S N -0.096 115.607 115.700 0.005 0.000 2.387 278 S HA -0.250 4.220 4.470 0.000 0.000 0.230 278 S C 1.991 176.596 174.600 0.007 0.000 1.035 278 S CA 1.829 60.048 58.200 0.031 0.000 1.014 278 S CB -0.248 62.980 63.200 0.046 0.000 0.836 278 S HN 0.419 nan 8.310 nan 0.000 0.466 279 S N 2.056 117.745 115.700 -0.018 0.000 2.469 279 S HA -0.050 4.420 4.470 0.000 0.000 0.238 279 S C 1.744 176.334 174.600 -0.016 0.000 0.998 279 S CA 0.902 59.091 58.200 -0.018 0.000 0.957 279 S CB -0.787 62.394 63.200 -0.031 0.000 0.764 279 S HN 0.825 nan 8.310 nan 0.000 0.514 280 S N 0.037 115.726 115.700 -0.018 0.000 2.540 280 S HA 0.309 4.779 4.470 0.000 0.000 0.218 280 S C 0.476 175.092 174.600 0.027 0.000 0.977 280 S CA 0.051 58.248 58.200 -0.005 0.000 0.918 280 S CB -0.492 62.694 63.200 -0.023 0.000 0.806 280 S HN 0.366 nan 8.310 nan 0.000 0.496 281 S N 3.190 118.911 115.700 0.035 0.000 3.405 281 S HA -0.057 4.413 4.470 0.000 0.000 0.373 281 S C -1.711 172.946 174.600 0.096 0.000 0.939 281 S CA 0.823 59.056 58.200 0.054 0.000 1.295 281 S CB -0.900 62.323 63.200 0.038 0.000 0.919 281 S HN 0.687 nan 8.310 nan 0.000 0.535 282 P HA 0.244 nan 4.420 nan 0.000 0.262 282 P C 0.244 177.732 177.300 0.312 0.000 1.304 282 P CA 0.083 63.305 63.100 0.202 0.000 0.859 282 P CB 0.283 32.097 31.700 0.190 0.000 1.310 283 L N -0.898 120.469 121.223 0.239 0.000 2.347 283 L HA 0.383 4.723 4.340 0.000 0.000 0.268 283 L C 1.970 178.903 176.870 0.105 0.000 1.019 283 L CA -1.121 53.856 54.840 0.229 0.000 0.806 283 L CB 0.727 42.898 42.059 0.187 0.000 1.339 283 L HN -0.280 nan 8.230 nan 0.000 0.463 284 L N -0.339 120.934 121.223 0.084 0.000 2.492 284 L HA 0.142 4.482 4.340 0.000 0.000 0.223 284 L C -0.429 176.325 176.870 -0.195 0.000 1.132 284 L CA 0.576 55.384 54.840 -0.053 0.000 0.850 284 L CB 0.005 42.114 42.059 0.083 0.000 0.966 284 L HN 0.255 nan 8.230 nan 0.000 0.454 285 F N -0.192 119.740 119.950 -0.029 0.000 2.546 285 F HA 0.291 4.818 4.527 0.000 0.000 0.320 285 F C 0.310 176.027 175.800 -0.138 0.000 1.076 285 F CA -1.755 56.189 58.000 -0.093 0.000 0.928 285 F CB 1.216 40.155 39.000 -0.102 0.000 1.189 285 F HN -0.097 nan 8.300 nan 0.000 0.465 286 D N 0.223 120.617 120.400 -0.010 0.000 2.511 286 D HA 0.278 4.918 4.640 0.000 0.000 0.276 286 D C 1.489 177.689 176.300 -0.166 0.000 1.220 286 D CA -0.442 53.518 54.000 -0.066 0.000 1.077 286 D CB -0.066 40.710 40.800 -0.040 0.000 1.126 286 D HN 0.583 nan 8.370 nan 0.000 0.583 287 G N -1.134 107.602 108.800 -0.107 0.000 2.501 287 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 287 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 287 G C 0.917 175.805 174.900 -0.019 0.000 1.114 287 G CA 0.341 45.383 45.100 -0.097 0.000 0.757 287 G HN 0.473 nan 8.290 nan 0.000 0.559 288 N N -0.335 118.382 118.700 0.027 0.000 2.235 288 N HA 0.083 4.823 4.740 0.000 0.000 0.209 288 N C -0.400 175.279 175.510 0.282 0.000 1.122 288 N CA -0.372 52.775 53.050 0.161 0.000 0.845 288 N CB 0.227 38.772 38.487 0.096 0.000 1.004 288 N HN 0.337 nan 8.380 nan 0.000 0.499 289 Y N -0.592 119.754 120.300 0.077 0.000 3.689 289 Y HA -0.267 4.283 4.550 0.000 0.000 0.221 289 Y C -0.185 175.849 175.900 0.223 0.000 1.247 289 Y CA 0.126 58.294 58.100 0.113 0.000 1.671 289 Y CB -2.473 35.990 38.460 0.005 0.000 1.521 289 Y HN 0.109 nan 8.280 nan 0.000 0.632 290 N N 0.456 119.299 118.700 0.239 0.000 2.370 290 N HA 0.422 5.162 4.740 0.000 0.000 0.303 290 N C -2.729 172.741 175.510 -0.067 0.000 1.103 290 N CA -2.097 51.041 53.050 0.145 0.000 0.848 290 N CB 1.519 40.035 38.487 0.047 0.000 1.235 290 N HN -0.202 nan 8.380 nan 0.000 0.496 291 P HA 0.085 nan 4.420 nan 0.000 0.267 291 P C -0.174 176.896 177.300 -0.384 0.000 1.205 291 P CA 0.278 62.893 63.100 -0.808 0.000 0.765 291 P CB 0.774 32.059 31.700 -0.693 0.000 0.828 292 K N 1.974 122.159 120.400 -0.358 0.000 2.179 292 K HA 0.475 4.795 4.320 0.000 0.000 0.238 292 K C 1.542 178.074 176.600 -0.113 0.000 1.033 292 K CA -0.546 55.640 56.287 -0.170 0.000 0.926 292 K CB 0.318 32.740 32.500 -0.130 0.000 1.151 292 K HN 0.265 nan 8.250 nan 0.000 0.492 293 A N 0.874 123.656 122.820 -0.064 0.000 1.908 293 A HA -0.208 4.113 4.320 0.000 0.000 0.218 293 A C 2.189 179.747 177.584 -0.044 0.000 1.181 293 A CA 2.281 54.294 52.037 -0.039 0.000 0.627 293 A CB -1.072 17.916 19.000 -0.019 0.000 0.818 293 A HN 0.767 nan 8.150 nan 0.000 0.445 294 A N -1.633 121.153 122.820 -0.056 0.000 1.940 294 A HA -0.145 4.175 4.320 0.000 0.000 0.219 294 A C 2.113 179.590 177.584 -0.178 0.000 1.176 294 A CA 1.716 53.702 52.037 -0.085 0.000 0.631 294 A CB -0.790 18.157 19.000 -0.088 0.000 0.814 294 A HN 0.741 nan 8.150 nan 0.000 0.446 295 Y N 1.469 121.588 120.300 -0.301 0.000 2.145 295 Y HA -0.237 4.314 4.550 0.000 0.000 0.286 295 Y C 2.238 178.010 175.900 -0.213 0.000 1.145 295 Y CA 2.227 60.135 58.100 -0.321 0.000 1.148 295 Y CB -0.193 37.979 38.460 -0.479 0.000 0.981 295 Y HN 0.348 nan 8.280 nan 0.000 0.507 296 N N 0.373 119.068 118.700 -0.009 0.000 2.188 296 N HA -0.152 4.588 4.740 0.000 0.000 0.184 296 N C 1.975 177.430 175.510 -0.090 0.000 1.018 296 N CA 1.313 54.349 53.050 -0.023 0.000 0.858 296 N CB -0.751 37.742 38.487 0.010 0.000 0.989 296 N HN 0.509 nan 8.380 nan 0.000 0.426 297 A N 1.479 124.246 122.820 -0.088 0.000 1.902 297 A HA -0.071 4.249 4.320 0.000 0.000 0.217 297 A C 2.339 179.859 177.584 -0.106 0.000 1.181 297 A CA 0.907 52.902 52.037 -0.070 0.000 0.623 297 A CB -0.672 18.304 19.000 -0.039 0.000 0.818 297 A HN 0.195 nan 8.150 nan 0.000 0.443 298 I N -0.322 120.139 120.570 -0.181 0.000 2.226 298 I HA -0.294 3.876 4.170 0.000 0.000 0.245 298 I C 2.989 178.971 176.117 -0.224 0.000 1.100 298 I CA 1.066 62.232 61.300 -0.222 0.000 1.374 298 I CB -0.357 37.435 38.000 -0.347 0.000 1.057 298 I HN 0.374 nan 8.210 nan 0.000 0.413 299 A N 0.990 123.641 122.820 -0.281 0.000 1.902 299 A HA -0.245 4.075 4.320 0.000 0.000 0.217 299 A C 1.959 179.493 177.584 -0.082 0.000 1.181 299 A CA 2.261 54.182 52.037 -0.194 0.000 0.623 299 A CB -1.047 17.845 19.000 -0.180 0.000 0.818 299 A HN 0.533 nan 8.150 nan 0.000 0.443 300 N N -0.269 118.391 118.700 -0.067 0.000 2.494 300 N HA 0.131 4.871 4.740 0.000 0.000 0.182 300 N C 1.487 176.988 175.510 -0.015 0.000 1.076 300 N CA 0.597 53.630 53.050 -0.028 0.000 0.908 300 N CB -0.085 38.388 38.487 -0.022 0.000 0.967 300 N HN 0.505 nan 8.380 nan 0.000 0.449 301 A N 0.318 123.118 122.820 -0.033 0.000 2.132 301 A HA 0.177 4.497 4.320 0.000 0.000 0.213 301 A C 0.848 178.428 177.584 -0.006 0.000 1.154 301 A CA 0.305 52.329 52.037 -0.022 0.000 0.753 301 A CB 0.102 19.078 19.000 -0.041 0.000 0.826 301 A HN 0.084 nan 8.150 nan 0.000 0.469 302 L N 0.000 121.231 121.223 0.013 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.908 54.840 0.114 0.000 0.813 302 L CB 0.000 42.113 42.059 0.090 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502